3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide

C17H18Cl2N2O4S2 — CID 60532701

IUPAC3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H18Cl2N2O4S2/c1-12-14(18)5-4-6-16(12)26(22,23)20-13-7-8-15(19)17(11-13)27(24,25)21-9-2-3-10-21/h4-8,11,20H,2-3,9-10H2,1H3
InChIKeyCDFVXNNALKAXLJ-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.89
Rot. Bonds5

About 3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide

3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide (PubChem CID 60532701) has the molecular formula C17H18Cl2N2O4S2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
PubChem CID60532701
Molecular FormulaC17H18Cl2N2O4S2
Molecular Weight449.38 g/mol
Exact Mass448.01
IUPAC Name3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H18Cl2N2O4S2/c1-12-14(18)5-4-6-16(12)26(22,23)20-13-7-8-15(19)17(11-13)27(24,25)21-9-2-3-10-21/h4-8,11,20H,2-3,9-10H2,1H3
InChIKeyCDFVXNNALKAXLJ-UHFFFAOYSA-N
XLogP3.89
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
CID 60532674
5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 55603645
3-chloro-2-methyl-N-quinoxalin-6-ylbenzenesulfonamide
CID 11244517
N-(3-aminophenyl)-3-chloro-2-methylbenzenesulfonamide
CID 43602696
3-chloro-2-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532748
N-(1-acetyl-2,3-dihydroindol-5-yl)-3-chloro-2-methylbenzenesulfonamide;molecular hydrogen
CID 161351368
4-chloro-2-fluoro-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 26978979
2,3,5,6-tetramethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3914905
3-chloro-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 6918870
3-chloro-N-(2,3-dimethyl-2H-1,3-benzothiazol-6-yl)-2-methylbenzenesulfonamide
CID 59433996
N-(4-amino-3-methoxyphenyl)-3-chloro-2-methylbenzenesulfonamide
CID 43605036
3-chloro-2-methyl-N-(5-piperidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 68842273

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide (CID 60532701) is 3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide?
The InChIKey is CDFVXNNALKAXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O4S2/c1-12-14(18)5-4-6-16(12)26(22,23)20-13-7-8-15(19)17(11-13)27(24,25)21-9-2-3-10-21/h4-8,11,20H,2-3,9-10H2,1H3.
What are the key properties of 3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide?
3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide has a molecular weight of 449.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 60532701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).