N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide

C17H21ClN2O2S — CID 112985397

IUPACN-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide
SMILESCCCCN(C)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C17H21ClN2O2S/c1-3-4-12-20(2)16-10-8-15(9-11-16)19-23(21,22)17-7-5-6-14(18)13-17/h5-11,13,19H,3-4,12H2,1-2H3
InChIKeyCZXRAZMIPLRUCR-UHFFFAOYSA-N
MW352.89 g/mol
LogP4.38
Rot. Bonds7

About N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide

N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide (PubChem CID 112985397) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide
PubChem CID112985397
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC NameN-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide
SMILESCCCCN(C)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C17H21ClN2O2S/c1-3-4-12-20(2)16-10-8-15(9-11-16)19-23(21,22)17-7-5-6-14(18)13-17/h5-11,13,19H,3-4,12H2,1-2H3
InChIKeyCZXRAZMIPLRUCR-UHFFFAOYSA-N
XLogP4.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[4-(diethylamino)phenyl]benzenesulfonamide
CID 3839904
3-chloro-N-[4-[methyl(methylsulfonyl)amino]phenyl]benzenesulfonamide
CID 113094344
3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559
N-butyl-3-[(3-chloro-4-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 109065518
N-butyl-N-methyl-3-[(4-propan-2-ylphenyl)sulfamoyl]benzamide
CID 109065512
3-chloro-N-(4-ethyl-3-methylphenyl)benzenesulfonamide
CID 71013468
3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide
CID 112990324
N-butyl-3-[(4-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 17480264
3-methyl-N-[4-[methyl(2-pyridin-4-ylethyl)amino]phenyl]benzenesulfonamide
CID 112983762
3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide
CID 87731949
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 43120080

Frequently Asked Questions

What is the IUPAC name of N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide (CID 112985397) is N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide is CCCCN(C)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide?
The InChIKey is CZXRAZMIPLRUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-3-4-12-20(2)16-10-8-15(9-11-16)19-23(21,22)17-7-5-6-14(18)13-17/h5-11,13,19H,3-4,12H2,1-2H3.
What are the key properties of N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide?
N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide has a molecular weight of 352.89 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 112985397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).