N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide

C22H25N3O4S — CID 2928177

IUPACN-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H25N3O4S/c26-21(15-30-14-16-10-12-18(13-11-16)25(28)29)24-20-9-5-4-8-19(20)22(27)23-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-15H2,(H,23,27)(H,24,26)
InChIKeyMIODZKMXAJPIHX-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.53
Rot. Bonds8

About N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide

N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide (PubChem CID 2928177) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
PubChem CID2928177
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H25N3O4S/c26-21(15-30-14-16-10-12-18(13-11-16)25(28)29)24-20-9-5-4-8-19(20)22(27)23-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-15H2,(H,23,27)(H,24,26)
InChIKeyMIODZKMXAJPIHX-UHFFFAOYSA-N
XLogP4.53
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.53
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

2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 7514061
2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1312543
N-cyclopentyl-2-[(2-methylsulfanylacetyl)amino]benzamide
CID 26084225
N-cyclopropyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]benzamide
CID 16610937
N-cyclohexyl-2-[[2-(4-phenylphenyl)acetyl]amino]benzamide
CID 100515269
N-cyclopentyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]benzamide
CID 17391075
5-[2-(cyclohexylcarbamoyl)anilino]-5-oxopentanoic acid
CID 4949663
2-[(2-cyclohexylacetyl)amino]-N-cyclopropylbenzamide
CID 34280929
2-[[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl]amino]-N-cyclopropylbenzamide
CID 18144272
2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-cyclopentylbenzamide
CID 8583632
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132615935
N-cyclopropyl-2-[[2-(5-nitro-2,3-dihydroindol-1-yl)acetyl]amino]benzamide
CID 17411352

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide (CID 2928177) is N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide?
The InChIKey is MIODZKMXAJPIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-21(15-30-14-16-10-12-18(13-11-16)25(28)29)24-20-9-5-4-8-19(20)22(27)23-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-15H2,(H,23,27)(H,24,26).
What are the key properties of N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide?
N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide has a molecular weight of 427.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 2928177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).