1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide

C9H13ClN2O4S2 — CID 55246411

IUPAC1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide
SMILESCc1cc(NS(=O)(=O)CCl)ccc1NS(C)(=O)=O
InChIInChI=1S/C9H13ClN2O4S2/c1-7-5-8(11-18(15,16)6-10)3-4-9(7)12-17(2,13)14/h3-5,11-12H,6H2,1-2H3
InChIKeyYMDUDYDQCICFTR-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.30
Rot. Bonds5

About 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide

1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide (PubChem CID 55246411) has the molecular formula C9H13ClN2O4S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide
PubChem CID55246411
Molecular FormulaC9H13ClN2O4S2
Molecular Weight312.80 g/mol
Exact Mass312.00
IUPAC Name1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide
SMILESCc1cc(NS(=O)(=O)CCl)ccc1NS(C)(=O)=O
InChIInChI=1S/C9H13ClN2O4S2/c1-7-5-8(11-18(15,16)6-10)3-4-9(7)12-17(2,13)14/h3-5,11-12H,6H2,1-2H3
InChIKeyYMDUDYDQCICFTR-UHFFFAOYSA-N
XLogP1.30
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide 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

1-chloro-N-(3-chloro-4-methylphenyl)methanesulfonamide
CID 63665096
1-chloro-N-[3-(dimethylamino)-4-methylphenyl]methanesulfonamide
CID 115379001
N-[2-methyl-4-(prop-2-ynylamino)phenyl]methanesulfonamide
CID 63953895
N-[4-(butylamino)-2-methylphenyl]methanesulfonamide
CID 43741283
5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide
CID 63664896
N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide
CID 107445229
N-[4-[(3-chloro-2-hydroxypropyl)amino]-3-methylphenyl]methanesulfonamide
CID 168638237
N-[4-(methanesulfonamido)-3-methylphenyl]-2-methyl-2-(methylamino)propanamide
CID 62835077
3-amino-N-[4-(methanesulfonamido)-3-methylphenyl]propanamide
CID 43710308
N-[4-(methanesulfonamido)-3-methylphenyl]-2-methylpropanamide
CID 34169606
4-(chloromethylsulfonylamino)-3-methylbenzamide
CID 63666829
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide (CID 55246411) is 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide is Cc1cc(NS(=O)(=O)CCl)ccc1NS(C)(=O)=O.
What is the InChIKey of 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide?
The InChIKey is YMDUDYDQCICFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S2/c1-7-5-8(11-18(15,16)6-10)3-4-9(7)12-17(2,13)14/h3-5,11-12H,6H2,1-2H3.
What are the key properties of 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide?
1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide has a molecular weight of 312.80 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide is sourced from PubChem (CID 55246411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).