N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C20H23N3O3S — CID 24984447

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCc1cc2c(-c3ccc(S(=O)(=O)N[C@H]4CCCC[C@@H]4O)cc3)ccnc2[nH]1
InChIInChI=1S/C20H23N3O3S/c1-13-12-17-16(10-11-21-20(17)22-13)14-6-8-15(9-7-14)27(25,26)23-18-4-2-3-5-19(18)24/h6-12,18-19,23-24H,2-5H2,1H3,(H,21,22)/t18-,19-/m0/s1
InChIKeyKHAJKZYDDUROBK-OALUTQOASA-N
MW385.49 g/mol
LogP3.12
Rot. Bonds4

About N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 24984447) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID24984447
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCc1cc2c(-c3ccc(S(=O)(=O)N[C@H]4CCCC[C@@H]4O)cc3)ccnc2[nH]1
InChIInChI=1S/C20H23N3O3S/c1-13-12-17-16(10-11-21-20(17)22-13)14-6-8-15(9-7-14)27(25,26)23-18-4-2-3-5-19(18)24/h6-12,18-19,23-24H,2-5H2,1H3,(H,21,22)/t18-,19-/m0/s1
InChIKeyKHAJKZYDDUROBK-OALUTQOASA-N
XLogP3.12
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 24984447) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is Cc1cc2c(-c3ccc(S(=O)(=O)N[C@H]4CCCC[C@@H]4O)cc3)ccnc2[nH]1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is KHAJKZYDDUROBK-OALUTQOASA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13-12-17-16(10-11-21-20(17)22-13)14-6-8-15(9-7-14)27(25,26)23-18-4-2-3-5-19(18)24/h6-12,18-19,23-24H,2-5H2,1H3,(H,21,22)/t18-,19-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 24984447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).