2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide

C25H29N5O4S — CID 155539828

IUPAC2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NCC4CCN(C)CC4)nc13)C(=O)N2C
InChIInChI=1S/C25H29N5O4S/c1-29-12-10-16(11-13-29)15-26-22-14-17-23-19(30(2)25(17)31)9-8-18(24(23)27-22)28-35(32,33)21-7-5-4-6-20(21)34-3/h4-9,14,16,28H,10-13,15H2,1-3H3,(H,26,27)
InChIKeyNAWYGSFEYPPEBF-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.39
Rot. Bonds7

About 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide

2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide (PubChem CID 155539828) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
PubChem CID155539828
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NCC4CCN(C)CC4)nc13)C(=O)N2C
InChIInChI=1S/C25H29N5O4S/c1-29-12-10-16(11-13-29)15-26-22-14-17-23-19(30(2)25(17)31)9-8-18(24(23)27-22)28-35(32,33)21-7-5-4-6-20(21)34-3/h4-9,14,16,28H,10-13,15H2,1-3H3,(H,26,27)
InChIKeyNAWYGSFEYPPEBF-UHFFFAOYSA-N
XLogP3.39
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide (CID 155539828) is 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NCC4CCN(C)CC4)nc13)C(=O)N2C.
What is the InChIKey of 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
The InChIKey is NAWYGSFEYPPEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-29-12-10-16(11-13-29)15-26-22-14-17-23-19(30(2)25(17)31)9-8-18(24(23)27-22)28-35(32,33)21-7-5-4-6-20(21)34-3/h4-9,14,16,28H,10-13,15H2,1-3H3,(H,26,27).
What are the key properties of 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide has a molecular weight of 495.61 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide is sourced from PubChem (CID 155539828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).