5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide

C15H13ClF3N3O3S — CID 154356079

IUPAC5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)NNCc2ccccc2)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H13ClF3N3O3S/c16-12-7-11(15(17,18)19)13(26(20,24)25)6-10(12)14(23)22-21-8-9-4-2-1-3-5-9/h1-7,21H,8H2,(H,22,23)(H2,20,24,25)
InChIKeyVJRFVLHXHHNBHW-UHFFFAOYSA-N
MW407.80 g/mol
LogP2.44
Rot. Bonds5

About 5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide

5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 154356079) has the molecular formula C15H13ClF3N3O3S and a molecular weight of 407.80 g/mol. Its IUPAC name is 5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide
PubChem CID154356079
Molecular FormulaC15H13ClF3N3O3S
Molecular Weight407.80 g/mol
Exact Mass407.03
IUPAC Name5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)NNCc2ccccc2)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H13ClF3N3O3S/c16-12-7-11(15(17,18)19)13(26(20,24)25)6-10(12)14(23)22-21-8-9-4-2-1-3-5-9/h1-7,21H,8H2,(H,22,23)(H2,20,24,25)
InChIKeyVJRFVLHXHHNBHW-UHFFFAOYSA-N
XLogP2.44
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-4-(trifluoromethyl)pyridine-3-carbohydrazide
CID 139983814
N-benzyl-2-(benzylamino)-4-chloro-5-sulfamoylbenzamide
CID 126508254
2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid
CID 154231211
2-acetamido-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
CID 154136746
N-tert-butyl-2,4-dichloro-5-sulfamoylbenzamide
CID 60699230
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-benzylbenzamide
CID 126035791
N-benzyl-3-[4-chloro-3-(trifluoromethyl)anilino]propanamide
CID 109018886
2,4-dichloro-N-(2,2-difluoroethyl)-5-sulfamoylbenzamide
CID 79140385
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 124538005
4-ethyl-2,5-bis(trifluoromethyl)benzenesulfonamide
CID 119003631
5-amino-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 131462426
N-phenyl-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanamide
CID 133339349

Frequently Asked Questions

What is the IUPAC name of 5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide (CID 154356079) is 5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1cc(C(=O)NNCc2ccccc2)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VJRFVLHXHHNBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O3S/c16-12-7-11(15(17,18)19)13(26(20,24)25)6-10(12)14(23)22-21-8-9-4-2-1-3-5-9/h1-7,21H,8H2,(H,22,23)(H2,20,24,25).
What are the key properties of 5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 407.80 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(benzylamino)carbamoyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 154356079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).