N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide

C10H14ClN3O4S — CID 604059

IUPACN-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4S/c1-19(17,18)13-6-2-5-12-9-4-3-8(11)7-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3
InChIKeyBBAGHXUQVHCXRS-UHFFFAOYSA-N
MW307.76 g/mol
LogP1.60
Rot. Bonds7

About N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide

N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide (PubChem CID 604059) has the molecular formula C10H14ClN3O4S and a molecular weight of 307.76 g/mol. Its IUPAC name is N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide
PubChem CID604059
Molecular FormulaC10H14ClN3O4S
Molecular Weight307.76 g/mol
Exact Mass307.04
IUPAC NameN-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4S/c1-19(17,18)13-6-2-5-12-9-4-3-8(11)7-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3
InChIKeyBBAGHXUQVHCXRS-UHFFFAOYSA-N
XLogP1.60
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(4-chloro-2-nitroanilino)propyl]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

Benzenamine, 4-chloro-N-ethyl-2-nitro-
CID 97006
4-(4-Chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
CID 2887593
1-(4-Chloro-2-nitrophenyl)-4-(methylsulfonyl)piperazine
CID 2887760
1-(2-Chloro-6-nitrophenyl)-4-methylsulfonylpiperazine
CID 2888420
Aniline, 4-chloro-N-(2-(diethylamino)ethyl)-2-nitro-
CID 32210
1-(4-Chloro-2-nitrophenyl)piperazine hydrochloride
CID 2771405
5-chloro-N-methyl-2-nitroaniline
CID 258041
Benzenamine, 4,5-dichloro-N-ethyl-2-nitro-
CID 112998
N'-(4-chloro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine
CID 2829597
N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine;hydrochloride
CID 2829604
N-[2-(4-Chloro-2-nitro-phenylamino)-ethyl]-benzenesulfonamide
CID 603755
N-[3-(2-Chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide
CID 603979

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide (CID 604059) is N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide?
The InChIKey is BBAGHXUQVHCXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O4S/c1-19(17,18)13-6-2-5-12-9-4-3-8(11)7-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3.
What are the key properties of N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide?
N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide has a molecular weight of 307.76 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-nitroanilino)propyl]methanesulfonamide is sourced from PubChem (CID 604059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).