(1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide

C17H26N2O5S — CID 157011483

IUPAC(1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCCO)C[C@H]1NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C17H26N2O5S/c1-12-5-3-4-6-16(12)25(22,23)19-14-11-13(7-8-15(14)24-2)17(21)18-9-10-20/h3-6,13-15,19-20H,7-11H2,1-2H3,(H,18,21)/t13-,14+,15+/m0/s1
InChIKeyBBLWJUCEADYAKR-RRFJBIMHSA-N
MW370.47 g/mol
LogP0.57
Rot. Bonds7

About (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide

(1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 157011483) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide
PubChem CID157011483
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name(1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCCO)C[C@H]1NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C17H26N2O5S/c1-12-5-3-4-6-16(12)25(22,23)19-14-11-13(7-8-15(14)24-2)17(21)18-9-10-20/h3-6,13-15,19-20H,7-11H2,1-2H3,(H,18,21)/t13-,14+,15+/m0/s1
InChIKeyBBLWJUCEADYAKR-RRFJBIMHSA-N
XLogP0.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[2-[(2-methoxyphenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 47113517
(1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride
CID 155972267
N-[(1R,2R,5S)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methoxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 157019160
(1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 157018626
N-[2-(2-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 110478158
methyl 4-[(2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821806
N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide
CID 54638889
(1R)-N-(2-hydroxyethyl)-2-methoxycyclopropane-1-carboxamide
CID 129270935
(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 155940396
3-amino-N-[2-(2-methylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 119742919
(1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide
CID 155918395
N-[2-[(2,6-dimethylphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115641192

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide (CID 157011483) is (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide is CO[C@@H]1CC[C@H](C(=O)NCCO)C[C@H]1NS(=O)(=O)c1ccccc1C.
What is the InChIKey of (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is BBLWJUCEADYAKR-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-12-5-3-4-6-16(12)25(22,23)19-14-11-13(7-8-15(14)24-2)17(21)18-9-10-20/h3-6,13-15,19-20H,7-11H2,1-2H3,(H,18,21)/t13-,14+,15+/m0/s1.
What are the key properties of (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide?
(1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 157011483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).