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

C38H35N5O5S2 — CID 58790955

IUPACN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCn1ccnc1CO
InChIInChI=1S/C38H35N5O5S2/c1-42(50(47,48)22-8-20-43-21-19-39-35(43)25-44)30-16-14-28(15-17-30)33-24-40-38-37(36(33)29-9-4-2-5-10-29)32-23-27(13-18-34(32)41-38)26-49(45,46)31-11-6-3-7-12-31/h2-7,9-19,21,23-24,44H,8,20,22,25-26H2,1H3,(H,40,41)
InChIKeyFLCMBBFTZOJPQH-UHFFFAOYSA-N
MW705.86 g/mol
LogP6.57
Rot. Bonds12

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

N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide (PubChem CID 58790955) has the molecular formula C38H35N5O5S2 and a molecular weight of 705.86 g/mol. Its IUPAC name is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide
PubChem CID58790955
Molecular FormulaC38H35N5O5S2
Molecular Weight705.86 g/mol
Exact Mass705.21
IUPAC NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCn1ccnc1CO
InChIInChI=1S/C38H35N5O5S2/c1-42(50(47,48)22-8-20-43-21-19-39-35(43)25-44)30-16-14-28(15-17-30)33-24-40-38-37(36(33)29-9-4-2-5-10-29)32-23-27(13-18-34(32)41-38)26-49(45,46)31-11-6-3-7-12-31/h2-7,9-19,21,23-24,44H,8,20,22,25-26H2,1H3,(H,40,41)
InChIKeyFLCMBBFTZOJPQH-UHFFFAOYSA-N
XLogP6.57
TPSA138.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 56.57
H-Bond Donors ≤ 52
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-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide?
The IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide (CID 58790955) is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-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-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide is CN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCn1ccnc1CO.
What is the InChIKey of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide?
The InChIKey is FLCMBBFTZOJPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O5S2/c1-42(50(47,48)22-8-20-43-21-19-39-35(43)25-44)30-16-14-28(15-17-30)33-24-40-38-37(36(33)29-9-4-2-5-10-29)32-23-27(13-18-34(32)41-38)26-49(45,46)31-11-6-3-7-12-31/h2-7,9-19,21,23-24,44H,8,20,22,25-26H2,1H3,(H,40,41).
What are the key properties of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide?
N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide has a molecular weight of 705.86 g/mol, XLogP of 6.57, 12 rotatable bonds, 2 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-[2-(hydroxymethyl)imidazol-1-yl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 58790955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).