4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide

C30H28ClN5O4S2 — CID 87192609

IUPAC4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnc3c(c2)c(-c2cc(Cl)nc(NC4CCCCC4)c2)cn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H28ClN5O4S2/c31-28-16-21(17-29(35-28)34-23-7-3-1-4-8-23)27-19-36(42(39,40)25-9-5-2-6-10-25)30-26(27)15-22(18-33-30)20-11-13-24(14-12-20)41(32,37)38/h2,5-6,9-19,23H,1,3-4,7-8H2,(H,34,35)(H2,32,37,38)
InChIKeyKGBYBLYJXKTGJB-UHFFFAOYSA-N
MW622.17 g/mol
LogP6.05
Rot. Bonds7

About 4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide

4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 87192609) has the molecular formula C30H28ClN5O4S2 and a molecular weight of 622.17 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
PubChem CID87192609
Molecular FormulaC30H28ClN5O4S2
Molecular Weight622.17 g/mol
Exact Mass621.13
IUPAC Name4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnc3c(c2)c(-c2cc(Cl)nc(NC4CCCCC4)c2)cn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H28ClN5O4S2/c31-28-16-21(17-29(35-28)34-23-7-3-1-4-8-23)27-19-36(42(39,40)25-9-5-2-6-10-25)30-26(27)15-22(18-33-30)20-11-13-24(14-12-20)41(32,37)38/h2,5-6,9-19,23H,1,3-4,7-8H2,(H,34,35)(H2,32,37,38)
InChIKeyKGBYBLYJXKTGJB-UHFFFAOYSA-N
XLogP6.05
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.17
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide (CID 87192609) is 4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cnc3c(c2)c(-c2cc(Cl)nc(NC4CCCCC4)c2)cn3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is KGBYBLYJXKTGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O4S2/c31-28-16-21(17-29(35-28)34-23-7-3-1-4-8-23)27-19-36(42(39,40)25-9-5-2-6-10-25)30-26(27)15-22(18-33-30)20-11-13-24(14-12-20)41(32,37)38/h2,5-6,9-19,23H,1,3-4,7-8H2,(H,34,35)(H2,32,37,38).
What are the key properties of 4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 622.17 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 87192609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).