(2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide

C20H26N2O3S2 — CID 124772972

IUPAC(2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C20H26N2O3S2/c1-15-8-5-6-11-17(15)21-20(23)18(14-16-9-3-2-4-10-16)22-27(24,25)19-12-7-13-26-19/h2-4,7,9-10,12-13,15,17-18,22H,5-6,8,11,14H2,1H3,(H,21,23)/t15-,17-,18+/m1/s1
InChIKeyPSFVFFOXNVDFLK-NXHRZFHOSA-N
MW406.57 g/mol
LogP3.33
Rot. Bonds7

About (2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide

(2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide (PubChem CID 124772972) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
PubChem CID124772972
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name(2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C20H26N2O3S2/c1-15-8-5-6-11-17(15)21-20(23)18(14-16-9-3-2-4-10-16)22-27(24,25)19-12-7-13-26-19/h2-4,7,9-10,12-13,15,17-18,22H,5-6,8,11,14H2,1H3,(H,21,23)/t15-,17-,18+/m1/s1
InChIKeyPSFVFFOXNVDFLK-NXHRZFHOSA-N
XLogP3.33
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 22422631
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-[(1R,2R)-2-methylcyclohexyl]-3-phenylpropanamide
CID 92698390
2-[(4-bromophenyl)sulfonylamino]-N-(2-methylcyclohexyl)-3-phenylpropanamide
CID 25044437
N-(4-acetamidophenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 46361169
N-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 126009171
(2S)-N-(3,5-dimethylphenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 92726709
N-(2-methylcyclohexyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 42951526
3-phenyl-2-(thiophen-2-ylsulfonylamino)-N-(2,4,6-trimethylphenyl)propanamide
CID 46361165
(2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide
CID 124772413
N-(2-fluorophenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 15998707
N-[2-(aminomethyl)cyclohexyl]-2-(thiophen-2-ylsulfonylamino)propanamide;hydrochloride
CID 119610735
(2R)-N-[(4-chlorophenyl)methyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 92714827

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide?
The IUPAC name of (2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide (CID 124772972) is (2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide?
The canonical SMILES for (2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide is C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1.
What is the InChIKey of (2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide?
The InChIKey is PSFVFFOXNVDFLK-NXHRZFHOSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-15-8-5-6-11-17(15)21-20(23)18(14-16-9-3-2-4-10-16)22-27(24,25)19-12-7-13-26-19/h2-4,7,9-10,12-13,15,17-18,22H,5-6,8,11,14H2,1H3,(H,21,23)/t15-,17-,18+/m1/s1.
What are the key properties of (2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide?
(2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide has a molecular weight of 406.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide is sourced from PubChem (CID 124772972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).