2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide

C85H82N18O7S3 — CID 146486636

IUPAC2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.Cn1cc(CNS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)cn1.Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCC4CCOCC4)cc4nccnc34)cc21
InChIInChI=1S/C29H29N5O3S.C28H25N7O2S.C28H28N6O2S/c1-34-13-8-21-6-7-22(16-27(21)34)24-17-23(18-26-29(24)31-12-11-30-26)33-25-4-2-3-5-28(25)38(35,36)32-19-20-9-14-37-15-10-20;1-34-12-9-20-7-8-21(13-26(20)34)23-14-22(15-25-28(23)30-11-10-29-25)33-24-5-3-4-6-27(24)38(36,37)32-17-19-16-31-35(2)18-19;1-33-13-10-21(18-33)32-37(35,36)27-6-4-3-5-24(27)31-22-16-23(28-25(17-22)29-11-12-30-28)20-8-7-19-9-14-34(2)26(19)15-20/h2-8,11-13,16-18,20,32-33H,9-10,14-15,19H2,1H3;3-16,18,32-33H,17H2,1-2H3;3-9,11-12,14-17,21,31-32H,10,13,18H2,1-2H3
InChIKeyRKOCUTNPGZYBSJ-UHFFFAOYSA-N
MW1563.91 g/mol
LogP14.50
Rot. Bonds20

About 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide

2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 146486636) has the molecular formula C85H82N18O7S3 and a molecular weight of 1563.91 g/mol. Its IUPAC name is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID146486636
Molecular FormulaC85H82N18O7S3
Molecular Weight1563.91 g/mol
Exact Mass1562.58
IUPAC Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.Cn1cc(CNS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)cn1.Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCC4CCOCC4)cc4nccnc34)cc21
InChIInChI=1S/C29H29N5O3S.C28H25N7O2S.C28H28N6O2S/c1-34-13-8-21-6-7-22(16-27(21)34)24-17-23(18-26-29(24)31-12-11-30-26)33-25-4-2-3-5-28(25)38(35,36)32-19-20-9-14-37-15-10-20;1-34-12-9-20-7-8-21(13-26(20)34)23-14-22(15-25-28(23)30-11-10-29-25)33-24-5-3-4-6-27(24)38(36,37)32-17-19-16-31-35(2)18-19;1-33-13-10-21(18-33)32-37(35,36)27-6-4-3-5-24(27)31-22-16-23(28-25(17-22)29-11-12-30-28)20-8-7-19-9-14-34(2)26(19)15-20/h2-8,11-13,16-18,20,32-33H,9-10,14-15,19H2,1H3;3-16,18,32-33H,17H2,1-2H3;3-9,11-12,14-17,21,31-32H,10,13,18H2,1-2H3
InChIKeyRKOCUTNPGZYBSJ-UHFFFAOYSA-N
XLogP14.50
TPSA297.02 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001563.91
LogP ≤ 514.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 146486636) is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide is CN1CCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.Cn1cc(CNS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)cn1.Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCC4CCOCC4)cc4nccnc34)cc21.
What is the InChIKey of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is RKOCUTNPGZYBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S.C28H25N7O2S.C28H28N6O2S/c1-34-13-8-21-6-7-22(16-27(21)34)24-17-23(18-26-29(24)31-12-11-30-26)33-25-4-2-3-5-28(25)38(35,36)32-19-20-9-14-37-15-10-20;1-34-12-9-20-7-8-21(13-26(20)34)23-14-22(15-25-28(23)30-11-10-29-25)33-24-5-3-4-6-27(24)38(36,37)32-17-19-16-31-35(2)18-19;1-33-13-10-21(18-33)32-37(35,36)27-6-4-3-5-24(27)31-22-16-23(28-25(17-22)29-11-12-30-28)20-8-7-19-9-14-34(2)26(19)15-20/h2-8,11-13,16-18,20,32-33H,9-10,14-15,19H2,1H3;3-16,18,32-33H,17H2,1-2H3;3-9,11-12,14-17,21,31-32H,10,13,18H2,1-2H3.
What are the key properties of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide?
2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 1563.91 g/mol, XLogP of 14.50, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide;2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 146486636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).