4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C19H23ClN2O3S — CID 72734518

IUPAC4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1NC[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C19H23ClN2O3S/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)25-3)18(19)12-4-7-14(8-5-12)26(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24)/t15-,18-/m0/s1
InChIKeyLWWDCTBUJUEFDE-YJBOKZPZSA-N
MW394.92 g/mol
LogP3.85
Rot. Bonds6

About 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 72734518) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID72734518
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1NC[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C19H23ClN2O3S/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)25-3)18(19)12-4-7-14(8-5-12)26(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24)/t15-,18-/m0/s1
InChIKeyLWWDCTBUJUEFDE-YJBOKZPZSA-N
XLogP3.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bnc375
CID 118160666
4-[3-[(5-Chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 73053248
N-(5-chloro-2-phenoxyphenyl)-3-{4-[(isopropylamino)sulfonyl]phenyl}propanamide
CID 1006992
N-(5-chloro-2-phenoxyphenyl)-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1007780
Methyl N-(5-chloro-2-methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycinate
CID 1103824
4-({[(5-Chloro-2-methoxyphenyl)carbamothioyl]amino}methyl)benzenesulfonamide
CID 1298277
N-(5-chloro-2-phenoxyphenyl)-3-{4-[(propylamino)sulfonyl]phenyl}propanamide
CID 2205326
N-[2-(2-chlorophenyl)ethyl]-4-methoxy-3-[(1-methylpiperidin-4-yl)amino]benzenesulfonamide
CID 49863216
(2R)-2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octane-6-sulfonamide
CID 155255838
N-(5-chloro-2-methoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
CID 72662005
N-(5-chloro-2-methoxyphenyl)-1-(4-sulfamoylphenyl)spiro[2.4]heptane-2-carboxamide
CID 72662063
4-(2-{[(5-Chloro-2-methoxyphenyl)carbamothioyl]amino}ethyl)benzenesulfonamide
CID 1945509

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 72734518) is 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is COc1ccc(Cl)cc1NC[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C.
What is the InChIKey of 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is LWWDCTBUJUEFDE-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)25-3)18(19)12-4-7-14(8-5-12)26(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24)/t15-,18-/m0/s1.
What are the key properties of 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 394.92 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 72734518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).