N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline

C14H20N2O4S — CID 107419341

IUPACN-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CCCC1CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4S/c1-10-5-3-6-11(10)9-15-12-7-4-8-13(21(2,19)20)14(12)16(17)18/h4,7-8,10-11,15H,3,5-6,9H2,1-2H3
InChIKeyOFGYYSXORKBGPK-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.85
Rot. Bonds5

About N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline

N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 107419341) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID107419341
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CCCC1CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4S/c1-10-5-3-6-11(10)9-15-12-7-4-8-13(21(2,19)20)14(12)16(17)18/h4,7-8,10-11,15H,3,5-6,9H2,1-2H3
InChIKeyOFGYYSXORKBGPK-UHFFFAOYSA-N
XLogP2.85
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.85
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

3-hydrazinyl-N-[(2-methylcyclohexyl)methyl]-2-nitroaniline
CID 80900155
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
2-ethylsulfonyl-N-[(2-methylcyclopentyl)methyl]aniline
CID 107419404
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
2-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 80924148
2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 104836005
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393497

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline (CID 107419341) is N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline is CC1CCCC1CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is OFGYYSXORKBGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-5-3-6-11(10)9-15-12-7-4-8-13(21(2,19)20)14(12)16(17)18/h4,7-8,10-11,15H,3,5-6,9H2,1-2H3.
What are the key properties of N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline?
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 312.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 107419341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).