(1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

C16H17N2O6S- — CID 6959118

IUPAC(1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C16H18N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,20)(H,18,19)(H,21,22)/p-1/t13-,14+/m0/s1
InChIKeyIFINTIYSNQGZQD-UONOGXRCSA-M
MW365.39 g/mol
LogP-0.22
Rot. Bonds5

About (1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6959118) has the molecular formula C16H17N2O6S- and a molecular weight of 365.39 g/mol. Its IUPAC name is (1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6959118
Molecular FormulaC16H17N2O6S-
Molecular Weight365.39 g/mol
Exact Mass365.08
IUPAC Name(1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C16H18N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,20)(H,18,19)(H,21,22)/p-1/t13-,14+/m0/s1
InChIKeyIFINTIYSNQGZQD-UONOGXRCSA-M
XLogP-0.22
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1009398
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
(1R,2S,5S)-N-[4-(acetylsulfamoyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 51802099
(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7298117
(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958162
(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127036
(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
N-[4-(acetylsulfamoyl)phenyl]-1-cyclopropylsulfonylazetidine-3-carboxamide
CID 90513431
(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7064423
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
cis-(1R,2S)-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978147
(1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6977837

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6959118) is (1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])cc1.
What is the InChIKey of (1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is IFINTIYSNQGZQD-UONOGXRCSA-M. The full InChI is InChI=1S/C16H18N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,20)(H,18,19)(H,21,22)/p-1/t13-,14+/m0/s1.
What are the key properties of (1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6959118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).