1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide

C13H16N2O5S — CID 57219718

IUPAC1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H16N2O5S/c14-12(16)13(8-4-1-5-9-13)21(19,20)11-7-3-2-6-10(11)15(17)18/h2-3,6-7H,1,4-5,8-9H2,(H2,14,16)
InChIKeyTXILUMYPEZCSRY-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.56
Rot. Bonds4

About 1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide

1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide (PubChem CID 57219718) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide
PubChem CID57219718
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H16N2O5S/c14-12(16)13(8-4-1-5-9-13)21(19,20)11-7-3-2-6-10(11)15(17)18/h2-3,6-7H,1,4-5,8-9H2,(H2,14,16)
InChIKeyTXILUMYPEZCSRY-UHFFFAOYSA-N
XLogP1.56
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.56
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

1-(2-bromophenyl)sulfonylcyclopentane-1-carboxamide
CID 90313711
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
4-[[1-[(2-nitrophenyl)sulfonylamino]cyclopentanecarbonyl]amino]adamantane-1-carboxamide
CID 90294146
2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 819659
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane
CID 177419230
4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide
CID 148845023
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
(2-nitrophenyl)sulfonylazanide;uranium
CID 169307604
N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
CID 101369255
2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione
CID 15142116

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide?
The IUPAC name of 1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide (CID 57219718) is 1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide is NC(=O)C1(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide?
The InChIKey is TXILUMYPEZCSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c14-12(16)13(8-4-1-5-9-13)21(19,20)11-7-3-2-6-10(11)15(17)18/h2-3,6-7H,1,4-5,8-9H2,(H2,14,16).
What are the key properties of 1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide?
1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide has a molecular weight of 312.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 57219718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).