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

C40H35N3O5S2 — CID 58791061

IUPACN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCOc1ccccc1
InChIInChI=1S/C40H35N3O5S2/c1-43(50(46,47)25-11-24-48-33-14-7-3-8-15-33)32-21-19-30(20-22-32)36-27-41-40-39(38(36)31-12-5-2-6-13-31)35-26-29(18-23-37(35)42-40)28-49(44,45)34-16-9-4-10-17-34/h2-10,12-23,26-27H,11,24-25,28H2,1H3,(H,41,42)
InChIKeyHNQOTOLYGBRGBD-UHFFFAOYSA-N
MW701.87 g/mol
LogP8.26
Rot. Bonds12

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

N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide (PubChem CID 58791061) has the molecular formula C40H35N3O5S2 and a molecular weight of 701.87 g/mol. Its IUPAC name is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide
PubChem CID58791061
Molecular FormulaC40H35N3O5S2
Molecular Weight701.87 g/mol
Exact Mass701.20
IUPAC NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCOc1ccccc1
InChIInChI=1S/C40H35N3O5S2/c1-43(50(46,47)25-11-24-48-33-14-7-3-8-15-33)32-21-19-30(20-22-32)36-27-41-40-39(38(36)31-12-5-2-6-13-31)35-26-29(18-23-37(35)42-40)28-49(44,45)34-16-9-4-10-17-34/h2-10,12-23,26-27H,11,24-25,28H2,1H3,(H,41,42)
InChIKeyHNQOTOLYGBRGBD-UHFFFAOYSA-N
XLogP8.26
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-N-methyl-3-phenoxypropane-1-sulfonamide?
The IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide (CID 58791061) is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-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-phenoxypropane-1-sulfonamide?
The canonical SMILES for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide is CN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCOc1ccccc1.
What is the InChIKey of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide?
The InChIKey is HNQOTOLYGBRGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O5S2/c1-43(50(46,47)25-11-24-48-33-14-7-3-8-15-33)32-21-19-30(20-22-32)36-27-41-40-39(38(36)31-12-5-2-6-13-31)35-26-29(18-23-37(35)42-40)28-49(44,45)34-16-9-4-10-17-34/h2-10,12-23,26-27H,11,24-25,28H2,1H3,(H,41,42).
What are the key properties of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide?
N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide has a molecular weight of 701.87 g/mol, XLogP of 8.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenoxypropane-1-sulfonamide is sourced from PubChem (CID 58791061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).