N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide

C20H18ClNO4S — CID 90688111

IUPACN-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)c(C(O)O)c1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H18ClNO4S/c21-19-12-11-17(13-18(19)20(23)24)27(25,26)22(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13,20,23-24H,14H2
InChIKeyMMGZXPIMGUPACN-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.72
Rot. Bonds6

About N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide

N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide (PubChem CID 90688111) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide
PubChem CID90688111
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC NameN-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)c(C(O)O)c1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H18ClNO4S/c21-19-12-11-17(13-18(19)20(23)24)27(25,26)22(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13,20,23-24H,14H2
InChIKeyMMGZXPIMGUPACN-UHFFFAOYSA-N
XLogP3.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide 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

N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 23206295
2-N,7-N-dibenzyl-2-N,7-N-diphenyl-9H-fluorene-2,7-disulfonamide
CID 3125889
N-[(4-chlorophenyl)methyl]-3-fluoro-N-phenylbenzenesulfonamide
CID 42841931
3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
N-benzyl-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021763
N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide
CID 46021781
N-[(5-chloro-2-hydroxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 54532776
N-benzyl-4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46021774
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
N-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)benzenesulfonamide
CID 46152488
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 2375923

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide (CID 90688111) is N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide is O=S(=O)(c1ccc(Cl)c(C(O)O)c1)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide?
The InChIKey is MMGZXPIMGUPACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c21-19-12-11-17(13-18(19)20(23)24)27(25,26)22(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13,20,23-24H,14H2.
What are the key properties of N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide?
N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide has a molecular weight of 403.89 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 90688111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).