N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide

C38H40N4O6S2 — CID 58790552

IUPACN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCN(CCO)CCO
InChIInChI=1S/C38H40N4O6S2/c1-41(50(47,48)24-8-19-42(20-22-43)21-23-44)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)27-49(45,46)32-11-6-3-7-12-32/h2-7,9-18,25-26,43-44H,8,19-24,27H2,1H3,(H,39,40)
InChIKeyFRHDBLSYGJGHDG-UHFFFAOYSA-N
MW712.89 g/mol
LogP5.47
Rot. Bonds15

About N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide

N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide (PubChem CID 58790552) has the molecular formula C38H40N4O6S2 and a molecular weight of 712.89 g/mol. Its IUPAC name is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide
PubChem CID58790552
Molecular FormulaC38H40N4O6S2
Molecular Weight712.89 g/mol
Exact Mass712.24
IUPAC NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCN(CCO)CCO
InChIInChI=1S/C38H40N4O6S2/c1-41(50(47,48)24-8-19-42(20-22-43)21-23-44)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)27-49(45,46)32-11-6-3-7-12-32/h2-7,9-18,25-26,43-44H,8,19-24,27H2,1H3,(H,39,40)
InChIKeyFRHDBLSYGJGHDG-UHFFFAOYSA-N
XLogP5.47
TPSA143.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide?
The IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide (CID 58790552) is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide is CN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCN(CCO)CCO.
What is the InChIKey of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide?
The InChIKey is FRHDBLSYGJGHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O6S2/c1-41(50(47,48)24-8-19-42(20-22-43)21-23-44)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)27-49(45,46)32-11-6-3-7-12-32/h2-7,9-18,25-26,43-44H,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]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide?
N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide has a molecular weight of 712.89 g/mol, XLogP of 5.47, 15 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 58790552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).