N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide

C17H20ClNO4S2 — CID 55905317

IUPACN-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H20ClNO4S2/c1-14-12-16(18)8-9-17(14)25(22,23)19-10-5-11-24(20,21)13-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11,13H2,1H3
InChIKeyQIWSOJSNTKGZRN-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.93
Rot. Bonds8

About N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide

N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide (PubChem CID 55905317) has the molecular formula C17H20ClNO4S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide
PubChem CID55905317
Molecular FormulaC17H20ClNO4S2
Molecular Weight401.94 g/mol
Exact Mass401.05
IUPAC NameN-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H20ClNO4S2/c1-14-12-16(18)8-9-17(14)25(22,23)19-10-5-11-24(20,21)13-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11,13H2,1H3
InChIKeyQIWSOJSNTKGZRN-UHFFFAOYSA-N
XLogP2.93
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136
N-(3-benzylsulfonylpropyl)naphthalene-2-sulfonamide
CID 55663765
4-chloro-N-[2-(ethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 119973952
1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea
CID 55739951
4-chloro-N-(3-hydroxybutyl)-2-methylbenzenesulfonamide
CID 64913110
4-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methylbenzenesulfonamide
CID 39624570
4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994425
4-chloro-2,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 3790089
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
4-chloro-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616407

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide (CID 55905317) is N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide is Cc1cc(Cl)ccc1S(=O)(=O)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide?
The InChIKey is QIWSOJSNTKGZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4S2/c1-14-12-16(18)8-9-17(14)25(22,23)19-10-5-11-24(20,21)13-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11,13H2,1H3.
What are the key properties of N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide?
N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide has a molecular weight of 401.94 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 55905317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).