3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide

C13H19N3O4S — CID 114540123

IUPAC3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)NC2CCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-9-6-7-10(8-9)15-21(19,20)12-5-3-4-11(14-2)13(12)16(17)18/h3-5,9-10,14-15H,6-8H2,1-2H3
InChIKeyPGHKHVOTHMTPTM-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.10
Rot. Bonds5

About 3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide

3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide (PubChem CID 114540123) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
PubChem CID114540123
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)NC2CCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-9-6-7-10(8-9)15-21(19,20)12-5-3-4-11(14-2)13(12)16(17)18/h3-5,9-10,14-15H,6-8H2,1-2H3
InChIKeyPGHKHVOTHMTPTM-UHFFFAOYSA-N
XLogP2.10
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
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

3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114540639
3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide
CID 103697966
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
CID 114545232
3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide
CID 103064603
2-(methylaminomethyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551992
2,6-difluoro-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545218
3-hydrazinyl-N-(2-methylcyclopentyl)-2-nitrobenzenesulfonamide
CID 115992966
4-hydrazinyl-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
CID 114548119
3-(hydroxymethyl)-2-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551624
3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 115993594
N-cyclopropyl-2-[(4-methylcyclohexyl)amino]benzenesulfonamide
CID 43454668

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide (CID 114540123) is 3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide is CNc1cccc(S(=O)(=O)NC2CCC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide?
The InChIKey is PGHKHVOTHMTPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-6-7-10(8-9)15-21(19,20)12-5-3-4-11(14-2)13(12)16(17)18/h3-5,9-10,14-15H,6-8H2,1-2H3.
What are the key properties of 3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide?
3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 114540123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).