N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide

C18H26N2O5S — CID 157018431

IUPACN-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide
SMILESCC(C)CNC(=O)[C@H]1C[C@H](NC(=O)c2cccc(S(C)(=O)=O)c2)[C@@H](O)C1
InChIInChI=1S/C18H26N2O5S/c1-11(2)10-19-17(22)13-8-15(16(21)9-13)20-18(23)12-5-4-6-14(7-12)26(3,24)25/h4-7,11,13,15-16,21H,8-10H2,1-3H3,(H,19,22)(H,20,23)/t13-,15-,16-/m0/s1
InChIKeyMRTHRRWKPOCUNA-BPUTZDHNSA-N
MW382.48 g/mol
LogP0.73
Rot. Bonds6

About N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide

N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide (PubChem CID 157018431) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide
PubChem CID157018431
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC NameN-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide
SMILESCC(C)CNC(=O)[C@H]1C[C@H](NC(=O)c2cccc(S(C)(=O)=O)c2)[C@@H](O)C1
InChIInChI=1S/C18H26N2O5S/c1-11(2)10-19-17(22)13-8-15(16(21)9-13)20-18(23)12-5-4-6-14(7-12)26(3,24)25/h4-7,11,13,15-16,21H,8-10H2,1-3H3,(H,19,22)(H,20,23)/t13-,15-,16-/m0/s1
InChIKeyMRTHRRWKPOCUNA-BPUTZDHNSA-N
XLogP0.73
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 98318394
N-cyclopropyl-3-methylsulfonylbenzamide
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N-(azetidin-3-yl)-3-methylsulfonylbenzamide
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N-[2-(methylamino)propyl]-3-methylsulfonylbenzamide;hydrochloride
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N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide
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3-methylsulfonyl-N-(2-phenylpropyl)benzamide
CID 42894359
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CID 24692724

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide (CID 157018431) is N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide is CC(C)CNC(=O)[C@H]1C[C@H](NC(=O)c2cccc(S(C)(=O)=O)c2)[C@@H](O)C1.
What is the InChIKey of N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide?
The InChIKey is MRTHRRWKPOCUNA-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-11(2)10-19-17(22)13-8-15(16(21)9-13)20-18(23)12-5-4-6-14(7-12)26(3,24)25/h4-7,11,13,15-16,21H,8-10H2,1-3H3,(H,19,22)(H,20,23)/t13-,15-,16-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide?
N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide has a molecular weight of 382.48 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-hydroxy-4-(2-methylpropylcarbamoyl)cyclopentyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 157018431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).