N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide

C10H14ClN3O4S — CID 120706813

IUPACN-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C10H14ClN3O4S/c1-7-5-8(14(15)16)10(11)9(6-7)19(17,18)13-4-2-3-12/h5-6,13H,2-4,12H2,1H3
InChIKeyNBNHRIBCFLFSRF-UHFFFAOYSA-N
MW307.76 g/mol
LogP1.18
Rot. Bonds6

About N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide

N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide (PubChem CID 120706813) has the molecular formula C10H14ClN3O4S and a molecular weight of 307.76 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide
PubChem CID120706813
Molecular FormulaC10H14ClN3O4S
Molecular Weight307.76 g/mol
Exact Mass307.04
IUPAC NameN-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C10H14ClN3O4S/c1-7-5-8(14(15)16)10(11)9(6-7)19(17,18)13-4-2-3-12/h5-6,13H,2-4,12H2,1H3
InChIKeyNBNHRIBCFLFSRF-UHFFFAOYSA-N
XLogP1.18
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.18
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'}

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Related Compounds

2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide
CID 120707340
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120713189
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177
N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710284
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide
CID 120710635
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710634

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide (CID 120706813) is N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NCCCN)c1.
What is the InChIKey of N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide?
The InChIKey is NBNHRIBCFLFSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O4S/c1-7-5-8(14(15)16)10(11)9(6-7)19(17,18)13-4-2-3-12/h5-6,13H,2-4,12H2,1H3.
What are the key properties of N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide?
N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide has a molecular weight of 307.76 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 120706813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).