4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide

C20H23ClN4O2S — CID 59438736

IUPAC4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C(C)C
InChIInChI=1S/C20H23ClN4O2S/c1-14(2)25-15(3)22-23-20(25)19(13-16-7-5-4-6-8-16)24-28(26,27)18-11-9-17(21)10-12-18/h4-12,14,19,24H,13H2,1-3H3
InChIKeyMPJKALXGNFCRCH-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.08
Rot. Bonds7

About 4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide

4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (PubChem CID 59438736) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
PubChem CID59438736
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C(C)C
InChIInChI=1S/C20H23ClN4O2S/c1-14(2)25-15(3)22-23-20(25)19(13-16-7-5-4-6-8-16)24-28(26,27)18-11-9-17(21)10-12-18/h4-12,14,19,24H,13H2,1-3H3
InChIKeyMPJKALXGNFCRCH-UHFFFAOYSA-N
XLogP4.08
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (CID 59438736) is 4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is Cc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C(C)C.
What is the InChIKey of 4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The InChIKey is MPJKALXGNFCRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-14(2)25-15(3)22-23-20(25)19(13-16-7-5-4-6-8-16)24-28(26,27)18-11-9-17(21)10-12-18/h4-12,14,19,24H,13H2,1-3H3.
What are the key properties of 4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 59438736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).