6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide

C16H14ClN5O3S — CID 176711072

IUPAC6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide
SMILESN#Cc1c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cnn1CC1COC1
InChIInChI=1S/C16H14ClN5O3S/c17-11-1-2-12-13(3-11)19-6-16(12)26(23,24)21-14-5-20-22(15(14)4-18)7-10-8-25-9-10/h1-3,5-6,10,19,21H,7-9H2
InChIKeyQCLRYBRKIOZDAC-UHFFFAOYSA-N
MW391.84 g/mol
LogP2.34
Rot. Bonds5

About 6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide

6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide (PubChem CID 176711072) has the molecular formula C16H14ClN5O3S and a molecular weight of 391.84 g/mol. Its IUPAC name is 6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide
PubChem CID176711072
Molecular FormulaC16H14ClN5O3S
Molecular Weight391.84 g/mol
Exact Mass391.05
IUPAC Name6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide
SMILESN#Cc1c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cnn1CC1COC1
InChIInChI=1S/C16H14ClN5O3S/c17-11-1-2-12-13(3-11)19-6-16(12)26(23,24)21-14-5-20-22(15(14)4-18)7-10-8-25-9-10/h1-3,5-6,10,19,21H,7-9H2
InChIKeyQCLRYBRKIOZDAC-UHFFFAOYSA-N
XLogP2.34
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide (CID 176711072) is 6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide is N#Cc1c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cnn1CC1COC1.
What is the InChIKey of 6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide?
The InChIKey is QCLRYBRKIOZDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3S/c17-11-1-2-12-13(3-11)19-6-16(12)26(23,24)21-14-5-20-22(15(14)4-18)7-10-8-25-9-10/h1-3,5-6,10,19,21H,7-9H2.
What are the key properties of 6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide?
6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide has a molecular weight of 391.84 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-cyano-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 176711072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).