trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide

C14H19BrN2O4S — CID 95789130

IUPACtrans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C(N)=O
InChIInChI=1S/C14H19BrN2O4S/c1-21-12-7-6-9(15)8-13(12)22(19,20)17-11-5-3-2-4-10(11)14(16)18/h6-8,10-11,17H,2-5H2,1H3,(H2,16,18)/t10-,11-/m0/s1
InChIKeyHTXWVMCCJFXTAU-QWRGUYRKSA-N
MW391.29 g/mol
LogP1.78
Rot. Bonds5

About trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide

trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 95789130) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide
PubChem CID95789130
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Nametrans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C(N)=O
InChIInChI=1S/C14H19BrN2O4S/c1-21-12-7-6-9(15)8-13(12)22(19,20)17-11-5-3-2-4-10(11)14(16)18/h6-8,10-11,17H,2-5H2,1H3,(H2,16,18)/t10-,11-/m0/s1
InChIKeyHTXWVMCCJFXTAU-QWRGUYRKSA-N
XLogP1.78
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide (CID 95789130) is trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide is COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C(N)=O.
What is the InChIKey of trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is HTXWVMCCJFXTAU-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-21-12-7-6-9(15)8-13(12)22(19,20)17-11-5-3-2-4-10(11)14(16)18/h6-8,10-11,17H,2-5H2,1H3,(H2,16,18)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide?
trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 391.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 95789130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).