4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide

C21H22ClN3O2S — CID 171822619

IUPAC4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3ncc(C4CC4)n3C)c2)c(C)cc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-13-10-20(14(2)9-18(13)22)28(26,27)24-17-6-4-5-16(11-17)21-23-12-19(25(21)3)15-7-8-15/h4-6,9-12,15,24H,7-8H2,1-3H3
InChIKeyJVAKCQZNNGNFEP-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.04
Rot. Bonds5

About 4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide

4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 171822619) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide
PubChem CID171822619
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3ncc(C4CC4)n3C)c2)c(C)cc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-13-10-20(14(2)9-18(13)22)28(26,27)24-17-6-4-5-16(11-17)21-23-12-19(25(21)3)15-7-8-15/h4-6,9-12,15,24H,7-8H2,1-3H3
InChIKeyJVAKCQZNNGNFEP-UHFFFAOYSA-N
XLogP5.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide (CID 171822619) is 4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccc(-c3ncc(C4CC4)n3C)c2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is JVAKCQZNNGNFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13-10-20(14(2)9-18(13)22)28(26,27)24-17-6-4-5-16(11-17)21-23-12-19(25(21)3)15-7-8-15/h4-6,9-12,15,24H,7-8H2,1-3H3.
What are the key properties of 4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide?
4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 415.95 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(5-cyclopropyl-1-methylimidazol-2-yl)phenyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 171822619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).