N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

C16H25ClN2O3S — CID 89215135

IUPACN-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC(C)S(=O)(=O)NC1CCC(C(=O)NC2=CC=CC(Cl)C2)CC1
InChIInChI=1S/C16H25ClN2O3S/c1-11(2)23(21,22)19-14-8-6-12(7-9-14)16(20)18-15-5-3-4-13(17)10-15/h3-5,11-14,19H,6-10H2,1-2H3,(H,18,20)
InChIKeyXYIFYRCJJDGQNE-UHFFFAOYSA-N
MW360.91 g/mol
LogP2.44
Rot. Bonds5

About N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 89215135) has the molecular formula C16H25ClN2O3S and a molecular weight of 360.91 g/mol. Its IUPAC name is N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID89215135
Molecular FormulaC16H25ClN2O3S
Molecular Weight360.91 g/mol
Exact Mass360.13
IUPAC NameN-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC(C)S(=O)(=O)NC1CCC(C(=O)NC2=CC=CC(Cl)C2)CC1
InChIInChI=1S/C16H25ClN2O3S/c1-11(2)23(21,22)19-14-8-6-12(7-9-14)16(20)18-15-5-3-4-13(17)10-15/h3-5,11-14,19H,6-10H2,1-2H3,(H,18,20)
InChIKeyXYIFYRCJJDGQNE-UHFFFAOYSA-N
XLogP2.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5,6-dichloro-1,2-dihydropyridin-3-yl)sulfonylamino]-N-[(1R)-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexane-1-carboxamide
CID 144195301
N-(2,3,3a,4-tetrahydro-1H-inden-5-yl)-4-(pentan-2-ylsulfinylamino)cyclohexane-1-carboxamide
CID 71040348

Frequently Asked Questions

What is the IUPAC name of N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (CID 89215135) is N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is CC(C)S(=O)(=O)NC1CCC(C(=O)NC2=CC=CC(Cl)C2)CC1.
What is the InChIKey of N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is XYIFYRCJJDGQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O3S/c1-11(2)23(21,22)19-14-8-6-12(7-9-14)16(20)18-15-5-3-4-13(17)10-15/h3-5,11-14,19H,6-10H2,1-2H3,(H,18,20).
What are the key properties of N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 360.91 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chlorocyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 89215135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).