N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline

C15H22N2O4S — CID 133393340

IUPACN-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1cccc(NCCCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4S/c1-22(20,21)14-10-4-9-13(15(14)17(18)19)16-11-5-8-12-6-2-3-7-12/h4,9-10,12,16H,2-3,5-8,11H2,1H3
InChIKeyQVYTVWLIUFUTQE-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.38
Rot. Bonds7

About N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline

N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393340) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
PubChem CID133393340
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC NameN-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1cccc(NCCCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4S/c1-22(20,21)14-10-4-9-13(15(14)17(18)19)16-11-5-8-12-6-2-3-7-12/h4,9-10,12,16H,2-3,5-8,11H2,1H3
InChIKeyQVYTVWLIUFUTQE-UHFFFAOYSA-N
XLogP3.38
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline
CID 133432582
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline (CID 133393340) is N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline is CS(=O)(=O)c1cccc(NCCCC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline?
The InChIKey is QVYTVWLIUFUTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-22(20,21)14-10-4-9-13(15(14)17(18)19)16-11-5-8-12-6-2-3-7-12/h4,9-10,12,16H,2-3,5-8,11H2,1H3.
What are the key properties of N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline?
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline has a molecular weight of 326.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).