(1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide

C14H16N2O5S — CID 94551587

IUPAC(1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(=O)[C@H]1CC=CCC1
InChIInChI=1S/C14H16N2O5S/c1-10-9-12(16(18)19)7-8-13(10)22(20,21)15-14(17)11-5-3-2-4-6-11/h2-3,7-9,11H,4-6H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyCKVIXXUHHVVIIJ-NSHDSACASA-N
MW324.36 g/mol
LogP2.06
Rot. Bonds4

About (1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide

(1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide (PubChem CID 94551587) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is (1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide
PubChem CID94551587
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name(1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(=O)[C@H]1CC=CCC1
InChIInChI=1S/C14H16N2O5S/c1-10-9-12(16(18)19)7-8-13(10)22(20,21)15-14(17)11-5-3-2-4-6-11/h2-3,7-9,11H,4-6H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyCKVIXXUHHVVIIJ-NSHDSACASA-N
XLogP2.06
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide
CID 60526441
(1S)-N-(2-methyl-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 51550537
N-(2,6-dimethyl-4-nitrophenyl)cyclopent-3-ene-1-carboxamide
CID 71857580
N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide
CID 87022872
N-[4-(cyclohex-3-ene-1-carbonylamino)-2,5-dimethylphenyl]cyclohex-3-ene-1-carboxamide
CID 42907468
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide
CID 114631548
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
(4Z)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5286985

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide (CID 94551587) is (1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(=O)[C@H]1CC=CCC1.
What is the InChIKey of (1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide?
The InChIKey is CKVIXXUHHVVIIJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-10-9-12(16(18)19)7-8-13(10)22(20,21)15-14(17)11-5-3-2-4-6-11/h2-3,7-9,11H,4-6H2,1H3,(H,15,17)/t11-/m0/s1.
What are the key properties of (1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide?
(1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide has a molecular weight of 324.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 94551587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).