1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide

C16H17ClN2O4S2 — CID 33394628

IUPAC1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1Cl
InChIInChI=1S/C16H17ClN2O4S2/c1-11-5-6-13(9-16(11)17)19-25(22,23)15-4-2-3-14(10-15)24(20,21)18-12-7-8-12/h2-6,9-10,12,18-19H,7-8H2,1H3
InChIKeyHYKGYTRKLFCNQX-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.89
Rot. Bonds6

About 1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide

1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide (PubChem CID 33394628) has the molecular formula C16H17ClN2O4S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide
PubChem CID33394628
Molecular FormulaC16H17ClN2O4S2
Molecular Weight400.91 g/mol
Exact Mass400.03
IUPAC Name1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1Cl
InChIInChI=1S/C16H17ClN2O4S2/c1-11-5-6-13(9-16(11)17)19-25(22,23)15-4-2-3-14(10-15)24(20,21)18-12-7-8-12/h2-6,9-10,12,18-19H,7-8H2,1H3
InChIKeyHYKGYTRKLFCNQX-UHFFFAOYSA-N
XLogP2.89
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-cyclopropyl-4-N-(3,4-dimethylphenyl)benzene-1,4-disulfonamide
CID 35506541
2-chloro-N-[3-(cyclopropylsulfamoyl)phenyl]-4-methylbenzenesulfonamide
CID 24629235
3-N-[3-(cyclopropylsulfamoyl)phenyl]benzene-1,3-disulfonamide
CID 18284788
4-chloro-N-(3-chloro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 16644802
3-chloro-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 110726898
N-(3-chloro-4-methylphenyl)-4-(methylamino)benzenesulfonamide
CID 43332040
N-(3-chloro-4-methylphenyl)-2,6-difluorobenzenesulfonamide
CID 3844257
3-chloro-N-(2,3-dihydro-1H-inden-5-yl)-4-methylbenzenesulfonamide
CID 5019779
N-cyclooctyl-3-methylbenzenesulfonamide
CID 2497018
N-cyclohexyl-3-methylsulfonylbenzenesulfonamide
CID 6462647
3-(benzenesulfonamido)-N-(3-chloro-4-methylphenyl)benzamide
CID 9412716
N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
CID 126416212

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide?
The IUPAC name of 1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide (CID 33394628) is 1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide?
The canonical SMILES for 1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide is Cc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1Cl.
What is the InChIKey of 1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide?
The InChIKey is HYKGYTRKLFCNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S2/c1-11-5-6-13(9-16(11)17)19-25(22,23)15-4-2-3-14(10-15)24(20,21)18-12-7-8-12/h2-6,9-10,12,18-19H,7-8H2,1H3.
What are the key properties of 1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide?
1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide has a molecular weight of 400.91 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-methylphenyl)-3-N-cyclopropylbenzene-1,3-disulfonamide is sourced from PubChem (CID 33394628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).