N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C16H22N2O3S — CID 2175028

IUPACN-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1
InChIInChI=1S/C16H22N2O3S/c19-16(17-14-5-3-1-2-4-6-14)12-22-11-13-7-9-15(10-8-13)18(20)21/h7-10,14H,1-6,11-12H2,(H,17,19)
InChIKeyYDXWJKVHNABSIB-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.67
Rot. Bonds6

About N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 2175028) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID2175028
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1
InChIInChI=1S/C16H22N2O3S/c19-16(17-14-5-3-1-2-4-6-14)12-22-11-13-7-9-15(10-8-13)18(20)21/h7-10,14H,1-6,11-12H2,(H,17,19)
InChIKeyYDXWJKVHNABSIB-UHFFFAOYSA-N
XLogP3.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2078340
Propanamide, 2-amino-N-(4-nitrophenyl)-3-[(phenylmethyl)thio]-, (S)-
CID 2738123
N-cycloheptyl-2-(4-nitrophenyl)acetamide
CID 3546661
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-nitrobenzylthio)propanoic acid
CID 44581658
2-(4-Nitrophenyl)-1,3-thiazolidine
CID 2771066
3-(3-nitrophenyl)-N-[2-(phenylthio)ethyl]acrylamide
CID 2281810
N-[2-(4-Methyl-benzylsulfanyl)-ethyl]-2-(4-nitro-benzylsulfanyl)-acetamide
CID 2281832
N-(1-isopropyl-2-methylpropyl)-2-[(4-nitrobenzyl)thio]acetamide
CID 2282192
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
N-{2-[(4-methylphenyl)thio]ethyl}-3-(4-nitrophenyl)acrylamide
CID 2284730
N-[2-(tert-butylthio)ethyl]-2-[(4-nitrobenzyl)thio]acetamide
CID 2288011
3-Cyclohexyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 3773482

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 2175028) is N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is YDXWJKVHNABSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-16(17-14-5-3-1-2-4-6-14)12-22-11-13-7-9-15(10-8-13)18(20)21/h7-10,14H,1-6,11-12H2,(H,17,19).
What are the key properties of N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 322.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2175028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).