N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide

C38H38N4O5S2 — CID 58790526

IUPACN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C38H38N4O5S2/c1-41(49(45,46)24-8-19-42-20-22-47-23-21-42)31-16-14-29(15-17-31)34-26-39-38-37(36(34)30-9-4-2-5-10-30)33-25-28(13-18-35(33)40-38)27-48(43,44)32-11-6-3-7-12-32/h2-7,9-18,25-26H,8,19-24,27H2,1H3,(H,39,40)
InChIKeyLDFBTTNVGHHXJJ-UHFFFAOYSA-N
MW694.88 g/mol
LogP6.51
Rot. Bonds11

About N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide

N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide (PubChem CID 58790526) has the molecular formula C38H38N4O5S2 and a molecular weight of 694.88 g/mol. Its IUPAC name is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide
PubChem CID58790526
Molecular FormulaC38H38N4O5S2
Molecular Weight694.88 g/mol
Exact Mass694.23
IUPAC NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C38H38N4O5S2/c1-41(49(45,46)24-8-19-42-20-22-47-23-21-42)31-16-14-29(15-17-31)34-26-39-38-37(36(34)30-9-4-2-5-10-30)33-25-28(13-18-35(33)40-38)27-48(43,44)32-11-6-3-7-12-32/h2-7,9-18,25-26H,8,19-24,27H2,1H3,(H,39,40)
InChIKeyLDFBTTNVGHHXJJ-UHFFFAOYSA-N
XLogP6.51
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide?
The IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide (CID 58790526) is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide?
The canonical SMILES for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide is CN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCN1CCOCC1.
What is the InChIKey of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide?
The InChIKey is LDFBTTNVGHHXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O5S2/c1-41(49(45,46)24-8-19-42-20-22-47-23-21-42)31-16-14-29(15-17-31)34-26-39-38-37(36(34)30-9-4-2-5-10-30)33-25-28(13-18-35(33)40-38)27-48(43,44)32-11-6-3-7-12-32/h2-7,9-18,25-26H,8,19-24,27H2,1H3,(H,39,40).
What are the key properties of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide?
N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide has a molecular weight of 694.88 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide is sourced from PubChem (CID 58790526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).