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

C39H34N4O5S2 — CID 58790915

IUPACN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCOc1ccccn1
InChIInChI=1S/C39H34N4O5S2/c1-43(50(46,47)24-10-23-48-36-15-8-9-22-40-36)31-19-17-29(18-20-31)34-26-41-39-38(37(34)30-11-4-2-5-12-30)33-25-28(16-21-35(33)42-39)27-49(44,45)32-13-6-3-7-14-32/h2-9,11-22,25-26H,10,23-24,27H2,1H3,(H,41,42)
InChIKeyGPTDHSLHAJJGOW-UHFFFAOYSA-N
MW702.86 g/mol
LogP7.65
Rot. Bonds12

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

N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfonamide (PubChem CID 58790915) has the molecular formula C39H34N4O5S2 and a molecular weight of 702.86 g/mol. Its IUPAC name is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfonamide
PubChem CID58790915
Molecular FormulaC39H34N4O5S2
Molecular Weight702.86 g/mol
Exact Mass702.20
IUPAC NameN-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCOc1ccccn1
InChIInChI=1S/C39H34N4O5S2/c1-43(50(46,47)24-10-23-48-36-15-8-9-22-40-36)31-19-17-29(18-20-31)34-26-41-39-38(37(34)30-11-4-2-5-12-30)33-25-28(16-21-35(33)42-39)27-49(44,45)32-13-6-3-7-14-32/h2-9,11-22,25-26H,10,23-24,27H2,1H3,(H,41,42)
InChIKeyGPTDHSLHAJJGOW-UHFFFAOYSA-N
XLogP7.65
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-2-yloxypropane-1-sulfonamide?
The IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfonamide (CID 58790915) is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-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-pyridin-2-yloxypropane-1-sulfonamide?
The canonical SMILES for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfonamide is CN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)CCCOc1ccccn1.
What is the InChIKey of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfonamide?
The InChIKey is GPTDHSLHAJJGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O5S2/c1-43(50(46,47)24-10-23-48-36-15-8-9-22-40-36)31-19-17-29(18-20-31)34-26-41-39-38(37(34)30-11-4-2-5-12-30)33-25-28(16-21-35(33)42-39)27-49(44,45)32-13-6-3-7-14-32/h2-9,11-22,25-26H,10,23-24,27H2,1H3,(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-pyridin-2-yloxypropane-1-sulfonamide?
N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfonamide has a molecular weight of 702.86 g/mol, XLogP of 7.65, 12 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-pyridin-2-yloxypropane-1-sulfonamide is sourced from PubChem (CID 58790915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).