[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

C18H24ClNO5S — CID 8874174

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO5S/c1-13-4-2-3-5-16(13)20-17(21)12-25-18(22)10-11-26(23,24)15-8-6-14(19)7-9-15/h6-9,13,16H,2-5,10-12H2,1H3,(H,20,21)/t13-,16-/m0/s1
InChIKeySDIACIMLTQSNBI-BBRMVZONSA-N
MW401.91 g/mol
LogP2.74
Rot. Bonds7

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 8874174) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID8874174
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO5S/c1-13-4-2-3-5-16(13)20-17(21)12-25-18(22)10-11-26(23,24)15-8-6-14(19)7-9-15/h6-9,13,16H,2-5,10-12H2,1H3,(H,20,21)/t13-,16-/m0/s1
InChIKeySDIACIMLTQSNBI-BBRMVZONSA-N
XLogP2.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 11934055
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841795
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 42979409
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 42967430
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602500
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865726
[2-(4-chloroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 17260548
3-[(4-chlorophenyl)sulfonylamino]-N-(2-methylcyclohexyl)propanamide
CID 15992422
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874156
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563605
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589310
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238075

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (CID 8874174) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is SDIACIMLTQSNBI-BBRMVZONSA-N. The full InChI is InChI=1S/C18H24ClNO5S/c1-13-4-2-3-5-16(13)20-17(21)12-25-18(22)10-11-26(23,24)15-8-6-14(19)7-9-15/h6-9,13,16H,2-5,10-12H2,1H3,(H,20,21)/t13-,16-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 401.91 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 8874174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).