N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide

C23H22ClN3O2S — CID 174618681

IUPACN-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide
SMILESCCCCN(c1ccc(Cl)cc1-c1c[nH]c2ncccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22ClN3O2S/c1-2-3-14-27(30(28,29)18-8-5-4-6-9-18)22-12-11-17(24)15-20(22)21-16-26-23-19(21)10-7-13-25-23/h4-13,15-16H,2-3,14H2,1H3,(H,25,26)
InChIKeyMMQUBKQKVVRGHM-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.88
Rot. Bonds7

About N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide

N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide (PubChem CID 174618681) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide
PubChem CID174618681
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC NameN-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide
SMILESCCCCN(c1ccc(Cl)cc1-c1c[nH]c2ncccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22ClN3O2S/c1-2-3-14-27(30(28,29)18-8-5-4-6-9-18)22-12-11-17(24)15-20(22)21-16-26-23-19(21)10-7-13-25-23/h4-13,15-16H,2-3,14H2,1H3,(H,25,26)
InChIKeyMMQUBKQKVVRGHM-UHFFFAOYSA-N
XLogP5.88
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide (CID 174618681) is N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide is CCCCN(c1ccc(Cl)cc1-c1c[nH]c2ncccc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is MMQUBKQKVVRGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-2-3-14-27(30(28,29)18-8-5-4-6-9-18)22-12-11-17(24)15-20(22)21-16-26-23-19(21)10-7-13-25-23/h4-13,15-16H,2-3,14H2,1H3,(H,25,26).
What are the key properties of N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide?
N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 439.97 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 174618681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).