N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide

C12H10ClN3O4S — CID 18413394

IUPACN-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide
SMILESNc1cc(Cl)c(NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O4S/c13-9-6-10(14)12(16(17)18)7-11(9)15-21(19,20)8-4-2-1-3-5-8/h1-7,15H,14H2
InChIKeyUUKIYWQJBXLXFJ-UHFFFAOYSA-N
MW327.75 g/mol
LogP2.63
Rot. Bonds4

About N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide

N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide (PubChem CID 18413394) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide
PubChem CID18413394
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC NameN-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide
SMILESNc1cc(Cl)c(NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O4S/c13-9-6-10(14)12(16(17)18)7-11(9)15-21(19,20)8-4-2-1-3-5-8/h1-7,15H,14H2
InChIKeyUUKIYWQJBXLXFJ-UHFFFAOYSA-N
XLogP2.63
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzenesulfonamido)-4,5-dinitrophenyl]benzenesulfonamide
CID 142740286
N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 18413392
4-amino-N-(2-bromophenyl)-3-nitrobenzenesulfonamide
CID 43348562
N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide
CID 18413385
N-(4-amino-2,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 3637630
N-(2-amino-5-nitrophenyl)-4-chlorobenzenesulfonamide
CID 4313081
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
N-(5-bromo-2-chlorophenyl)benzenesulfonamide
CID 62909796
1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine
CID 19827449
4-amino-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 43348560
N-(2-amino-4-fluorophenyl)benzenesulfonamide
CID 16778352
4-amino-N-(2,5-dichlorophenyl)benzenesulfonamide
CID 28590083

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide (CID 18413394) is N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide is Nc1cc(Cl)c(NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide?
The InChIKey is UUKIYWQJBXLXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c13-9-6-10(14)12(16(17)18)7-11(9)15-21(19,20)8-4-2-1-3-5-8/h1-7,15H,14H2.
What are the key properties of N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide?
N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide has a molecular weight of 327.75 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 18413394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).