N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide

C10H14ClN3O4S — CID 115319044

IUPACN-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CCCN)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4S/c1-13(6-2-5-12)19(17,18)10-4-3-8(11)7-9(10)14(15)16/h3-4,7H,2,5-6,12H2,1H3
InChIKeyQSSJLIAESBEYJC-UHFFFAOYSA-N
MW307.76 g/mol
LogP1.22
Rot. Bonds6

About N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide

N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 115319044) has the molecular formula C10H14ClN3O4S and a molecular weight of 307.76 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
PubChem CID115319044
Molecular FormulaC10H14ClN3O4S
Molecular Weight307.76 g/mol
Exact Mass307.04
IUPAC NameN-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CCCN)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4S/c1-13(6-2-5-12)19(17,18)10-4-3-8(11)7-9(10)14(15)16/h3-4,7H,2,5-6,12H2,1H3
InChIKeyQSSJLIAESBEYJC-UHFFFAOYSA-N
XLogP1.22
TPSA106.54 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 ≤ 51.22
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-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 47084790
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
N-(3-aminopropyl)-5-chloro-2-cyano-N-methylbenzenesulfonamide
CID 113285759
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825290
N-(3-aminopropyl)-2,3,4-trifluoro-N-methylbenzenesulfonamide
CID 115319073
N-(2-aminoethyl)-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 62686438
N-(3-aminopropyl)-3,4-dichloro-N-methylbenzenesulfonamide
CID 98781428
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899
N-(3-aminopropyl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide
CID 103089181
N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171678743

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide (CID 115319044) is N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide is CN(CCCN)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is QSSJLIAESBEYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O4S/c1-13(6-2-5-12)19(17,18)10-4-3-8(11)7-9(10)14(15)16/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide?
N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 307.76 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115319044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).