N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide

C17H21ClN2O4S2 — CID 39329194

IUPACN-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIInChI=1S/C17H21ClN2O4S2/c1-12(2)10-13-4-7-15(8-5-13)26(23,24)19-14-6-9-17(16(18)11-14)20-25(3,21)22/h4-9,11-12,19-20H,10H2,1-3H3
InChIKeyGOQXXRJJBPJHPJ-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.71
Rot. Bonds7

About N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide

N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 39329194) has the molecular formula C17H21ClN2O4S2 and a molecular weight of 416.95 g/mol. Its IUPAC name is N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID39329194
Molecular FormulaC17H21ClN2O4S2
Molecular Weight416.95 g/mol
Exact Mass416.06
IUPAC NameN-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIInChI=1S/C17H21ClN2O4S2/c1-12(2)10-13-4-7-15(8-5-13)26(23,24)19-14-6-9-17(16(18)11-14)20-25(3,21)22/h4-9,11-12,19-20H,10H2,1-3H3
InChIKeyGOQXXRJJBPJHPJ-UHFFFAOYSA-N
XLogP3.71
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide
CID 35545776
N-(4-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773341
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140
N-(2-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773415
N-[2-chloro-4-(propan-2-ylamino)phenyl]methanesulfonamide
CID 43744799
N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22775049
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22202709
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22774049
N-[2-chloro-4-(3-methylbutan-2-ylamino)phenyl]methanesulfonamide
CID 43744787
N-[3-(methanesulfonamido)-4-methoxyphenyl]-4-(3-methylbutyl)benzenesulfonamide
CID 55559864
N-[2-chloro-4-[(3-hydroxy-3-methylbutan-2-yl)amino]phenyl]methanesulfonamide
CID 65337880
4-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22774180

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide (CID 39329194) is N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is GOQXXRJJBPJHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S2/c1-12(2)10-13-4-7-15(8-5-13)26(23,24)19-14-6-9-17(16(18)11-14)20-25(3,21)22/h4-9,11-12,19-20H,10H2,1-3H3.
What are the key properties of N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide?
N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 416.95 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 39329194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).