N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide

C18H27NO3S — CID 39634709

IUPACN-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide
SMILESCC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)15-10-5-6-11-16(15)19-17(20)13-8-7-9-14(12-13)23(4,21)22/h7-9,12,15-16H,5-6,10-11H2,1-4H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyNOEGQCYIIUXASD-CVEARBPZSA-N
MW337.49 g/mol
LogP3.42
Rot. Bonds3

About N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide

N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide (PubChem CID 39634709) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide
PubChem CID39634709
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC NameN-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide
SMILESCC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)15-10-5-6-11-16(15)19-17(20)13-8-7-9-14(12-13)23(4,21)22/h7-9,12,15-16H,5-6,10-11H2,1-4H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyNOEGQCYIIUXASD-CVEARBPZSA-N
XLogP3.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-tert-butylcyclohexyl)-3-methoxybenzamide
CID 17146888
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
N-(2-tert-butylcyclohexyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 55582577
N-cyclopentyloxy-3-methylsulfonylbenzamide
CID 83203011
4-amino-N-(2-tert-butylcyclohexyl)-3-methylbenzamide
CID 43699383
N-(azetidin-3-yl)-3-methylsulfonylbenzamide
CID 66186520
N-(4-aminocyclohexyl)-3-methylsulfonylbenzamide;hydrochloride
CID 119478074
N-(2-tert-butylcyclohexyl)-4-iodobenzamide
CID 63525981
N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide
CID 98318394
2-cyclopropyl-2-[(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 43341336
3-(tert-butylsulfamoyl)-N-cyclopentylbenzamide
CID 9214321
3-bromo-N-(2-tert-butylcyclohexyl)-4-chlorobenzamide
CID 107999351

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide (CID 39634709) is N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide is CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide?
The InChIKey is NOEGQCYIIUXASD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2,3)15-10-5-6-11-16(15)19-17(20)13-8-7-9-14(12-13)23(4,21)22/h7-9,12,15-16H,5-6,10-11H2,1-4H3,(H,19,20)/t15-,16+/m1/s1.
What are the key properties of N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide?
N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide has a molecular weight of 337.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 39634709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).