3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide

C32H37FN8O3S — CID 77142042

IUPAC3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(c3nc(NCCc4cccc5ccccc45)nc(NC4CCCCNC4=O)n3)C2)cc1F
InChIInChI=1S/C32H37FN8O3S/c1-21-12-13-25(19-27(21)33)45(43,44)40-24-15-18-41(20-24)32-38-30(37-31(39-32)36-28-11-4-5-16-34-29(28)42)35-17-14-23-9-6-8-22-7-2-3-10-26(22)23/h2-3,6-10,12-13,19,24,28,40H,4-5,11,14-18,20H2,1H3,(H,34,42)(H2,35,36,37,38,39)
InChIKeyNMCKQHPCFWENLV-UHFFFAOYSA-N
MW632.77 g/mol
LogP3.76
Rot. Bonds10

About 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide

3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 77142042) has the molecular formula C32H37FN8O3S and a molecular weight of 632.77 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID77142042
Molecular FormulaC32H37FN8O3S
Molecular Weight632.77 g/mol
Exact Mass632.27
IUPAC Name3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(c3nc(NCCc4cccc5ccccc45)nc(NC4CCCCNC4=O)n3)C2)cc1F
InChIInChI=1S/C32H37FN8O3S/c1-21-12-13-25(19-27(21)33)45(43,44)40-24-15-18-41(20-24)32-38-30(37-31(39-32)36-28-11-4-5-16-34-29(28)42)35-17-14-23-9-6-8-22-7-2-3-10-26(22)23/h2-3,6-10,12-13,19,24,28,40H,4-5,11,14-18,20H2,1H3,(H,34,42)(H2,35,36,37,38,39)
InChIKeyNMCKQHPCFWENLV-UHFFFAOYSA-N
XLogP3.76
TPSA141.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.77
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide (CID 77142042) is 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCN(c3nc(NCCc4cccc5ccccc45)nc(NC4CCCCNC4=O)n3)C2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is NMCKQHPCFWENLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O3S/c1-21-12-13-25(19-27(21)33)45(43,44)40-24-15-18-41(20-24)32-38-30(37-31(39-32)36-28-11-4-5-16-34-29(28)42)35-17-14-23-9-6-8-22-7-2-3-10-26(22)23/h2-3,6-10,12-13,19,24,28,40H,4-5,11,14-18,20H2,1H3,(H,34,42)(H2,35,36,37,38,39).
What are the key properties of 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide?
3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 632.77 g/mol, XLogP of 3.76, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[1-[4-(2-naphthalen-1-ylethylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 77142042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).