4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

C10H14ClN3O4S — CID 3703122

IUPAC4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14ClN3O4S/c1-13(2)6-5-12-19(17,18)8-3-4-9(11)10(7-8)14(15)16/h3-4,7,12H,5-6H2,1-2H3
InChIKeyTZBCQPREQVMHBZ-UHFFFAOYSA-N
MW307.76 g/mol
LogP1.09
Rot. Bonds6

About 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 3703122) has the molecular formula C10H14ClN3O4S and a molecular weight of 307.76 g/mol. Its IUPAC name is 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
PubChem CID3703122
Molecular FormulaC10H14ClN3O4S
Molecular Weight307.76 g/mol
Exact Mass307.04
IUPAC Name4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14ClN3O4S/c1-13(2)6-5-12-19(17,18)8-3-4-9(11)10(7-8)14(15)16/h3-4,7,12H,5-6H2,1-2H3
InChIKeyTZBCQPREQVMHBZ-UHFFFAOYSA-N
XLogP1.09
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-3-nitrobenzenesulfonamide
CID 7324
4-chloro-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
CID 3689032
Benzenesulfonamide, 4-chloro-N-methyl-3-nitro-
CID 67301
Benzenesulfonamide, 4-chloro-3-nitro-N-phenyl-
CID 67302
Benzenesulfonamide, 4-chloro-N,N-dimethyl-3-nitro-
CID 67300
4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide
CID 2833646
1-[(4-Chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine
CID 2842419
3-Amino-4-chloro-N-(2-cyanoethyl)benzenesulfonamide
CID 97449
2'-Chloro-3-nitrobenzenesulfonanilide
CID 232034
4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3898979
4-Chloro-N-isopropyl-3-nitrobenzenesulfonamide
CID 66780
4-chloro-N-[3-(morpholin-4-yl)propyl]-3-nitrobenzene-1-sulfonamide hydrochloride
CID 15945419

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (CID 3703122) is 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is TZBCQPREQVMHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O4S/c1-13(2)6-5-12-19(17,18)8-3-4-9(11)10(7-8)14(15)16/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 307.76 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3703122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).