trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

C15H20ClNO5S — CID 108781400

IUPACtrans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C15H20ClNO5S/c1-22-13-7-6-11(16)8-14(13)23(20,21)17-9-10-4-2-3-5-12(10)15(18)19/h6-8,10,12,17H,2-5,9H2,1H3,(H,18,19)/t10-,12-/m0/s1
InChIKeyYMGPBRVQSKSWAN-JQWIXIFHSA-N
MW361.85 g/mol
LogP2.52
Rot. Bonds6

About trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108781400) has the molecular formula C15H20ClNO5S and a molecular weight of 361.85 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108781400
Molecular FormulaC15H20ClNO5S
Molecular Weight361.85 g/mol
Exact Mass361.08
IUPAC Nametrans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C15H20ClNO5S/c1-22-13-7-6-11(16)8-14(13)23(20,21)17-9-10-4-2-3-5-12(10)15(18)19/h6-8,10,12,17H,2-5,9H2,1H3,(H,18,19)/t10-,12-/m0/s1
InChIKeyYMGPBRVQSKSWAN-JQWIXIFHSA-N
XLogP2.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(cyclohexylmethyl)-2-methoxybenzenesulfonamide
CID 100566408
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809
5-bromo-N-[(2-hydroxycyclohexyl)methyl]-2-methoxybenzenesulfonamide
CID 64913301
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 112991399
N-tert-butyl-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]acetamide
CID 112994958
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 110287793
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
N-[(2-hydroxycyclohexyl)methyl]-2-methoxybenzenesulfonamide
CID 64910766
5-chloro-2-methoxy-N-propylbenzenesulfonamide
CID 2234484
N-benzyl-5-chloro-2-methoxybenzenesulfonamide
CID 801444
5-chloro-N-hydroxy-2-methoxybenzenesulfonamide
CID 82083952
5-chloro-2-methoxy-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 100551051

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 108781400) is trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is COc1ccc(Cl)cc1S(=O)(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YMGPBRVQSKSWAN-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H20ClNO5S/c1-22-13-7-6-11(16)8-14(13)23(20,21)17-9-10-4-2-3-5-12(10)15(18)19/h6-8,10,12,17H,2-5,9H2,1H3,(H,18,19)/t10-,12-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 361.85 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108781400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).