N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide

C18H18N2O4S — CID 16666926

IUPACN-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESO=C(NC1CCCC1O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4S/c21-16-6-3-5-15(16)19-18(22)14-4-1-2-7-17(14)25-13-10-8-12(9-11-13)20(23)24/h1-2,4,7-11,15-16,21H,3,5-6H2,(H,19,22)
InChIKeyWRXTWDBFUMDJHN-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.39
Rot. Bonds5

About N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide

N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide (PubChem CID 16666926) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide
PubChem CID16666926
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESO=C(NC1CCCC1O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4S/c21-16-6-3-5-15(16)19-18(22)14-4-1-2-7-17(14)25-13-10-8-12(9-11-13)20(23)24/h1-2,4,7-11,15-16,21H,3,5-6H2,(H,19,22)
InChIKeyWRXTWDBFUMDJHN-UHFFFAOYSA-N
XLogP3.39
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.39
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

N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
N-(2-hydroxycyclohexyl)-2-(4-nitroanilino)benzamide
CID 16667132
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
CID 806492
N-(2-hydroxycyclohexyl)-2-methyl-5-nitrobenzamide
CID 62361086
N-[(1S,2S)-2-hydroxycyclohexyl]-2-(trifluoromethylsulfanyl)benzamide
CID 104957142
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide
CID 70867902
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-5-nitrobenzamide
CID 104927344
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2231856

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The IUPAC name of N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide (CID 16666926) is N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The canonical SMILES for N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide is O=C(NC1CCCC1O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The InChIKey is WRXTWDBFUMDJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-16-6-3-5-15(16)19-18(22)14-4-1-2-7-17(14)25-13-10-8-12(9-11-13)20(23)24/h1-2,4,7-11,15-16,21H,3,5-6H2,(H,19,22).
What are the key properties of N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide?
N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide has a molecular weight of 358.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide is sourced from PubChem (CID 16666926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).