2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide

C23H27N3O4S — CID 52702217

IUPAC2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide
SMILESO=C(CSc1ccccc1C(=O)NCc1ccc([N+](=O)[O-])cc1)NCC1CCCCC1
InChIInChI=1S/C23H27N3O4S/c27-22(24-14-17-6-2-1-3-7-17)16-31-21-9-5-4-8-20(21)23(28)25-15-18-10-12-19(13-11-18)26(29)30/h4-5,8-13,17H,1-3,6-7,14-16H2,(H,24,27)(H,25,28)
InChIKeyCYLQVPJYPLKXRQ-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.31
Rot. Bonds9

About 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide (PubChem CID 52702217) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide
PubChem CID52702217
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide
SMILESO=C(CSc1ccccc1C(=O)NCc1ccc([N+](=O)[O-])cc1)NCC1CCCCC1
InChIInChI=1S/C23H27N3O4S/c27-22(24-14-17-6-2-1-3-7-17)16-31-21-9-5-4-8-20(21)23(28)25-15-18-10-12-19(13-11-18)26(29)30/h4-5,8-13,17H,1-3,6-7,14-16H2,(H,24,27)(H,25,28)
InChIKeyCYLQVPJYPLKXRQ-UHFFFAOYSA-N
XLogP4.31
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.31
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-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365131
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 55576173
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(furan-3-ylmethyl)benzamide
CID 55838539
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 26796067
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
CID 119170730
N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18164498
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 112793176
N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18160095
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(3,4-dimethylphenyl)benzamide
CID 26915377

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide?
The IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide (CID 52702217) is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide?
The canonical SMILES for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide is O=C(CSc1ccccc1C(=O)NCc1ccc([N+](=O)[O-])cc1)NCC1CCCCC1.
What is the InChIKey of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide?
The InChIKey is CYLQVPJYPLKXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-22(24-14-17-6-2-1-3-7-17)16-31-21-9-5-4-8-20(21)23(28)25-15-18-10-12-19(13-11-18)26(29)30/h4-5,8-13,17H,1-3,6-7,14-16H2,(H,24,27)(H,25,28).
What are the key properties of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide?
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide has a molecular weight of 441.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 52702217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).