N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide

C18H27NO3S — CID 95159368

IUPACN-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide
SMILESCC[C@@H](C)[C@H](C)N(C(=O)c1cccc(CS(C)(=O)=O)c1)C1CC1
InChIInChI=1S/C18H27NO3S/c1-5-13(2)14(3)19(17-9-10-17)18(20)16-8-6-7-15(11-16)12-23(4,21)22/h6-8,11,13-14,17H,5,9-10,12H2,1-4H3/t13-,14+/m1/s1
InChIKeyGIXMNDQHZFXFRU-KGLIPLIRSA-N
MW337.49 g/mol
LogP3.27
Rot. Bonds7

About N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide

N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 95159368) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide
PubChem CID95159368
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC NameN-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide
SMILESCC[C@@H](C)[C@H](C)N(C(=O)c1cccc(CS(C)(=O)=O)c1)C1CC1
InChIInChI=1S/C18H27NO3S/c1-5-13(2)14(3)19(17-9-10-17)18(20)16-8-6-7-15(11-16)12-23(4,21)22/h6-8,11,13-14,17H,5,9-10,12H2,1-4H3/t13-,14+/m1/s1
InChIKeyGIXMNDQHZFXFRU-KGLIPLIRSA-N
XLogP3.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 119785652
3-amino-N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)benzamide;hydrochloride
CID 119785651
4-[cyclopropyl(3-methylpentan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119184411
N-cyclopropyl-3-(methanesulfonamido)-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94822193
[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone
CID 95627905
2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 119202183
2-[cyclopropyl(3-methylpentan-2-yl)carbamoyl]pyridine-4-carboxylic acid
CID 122055619
N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 51959885
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methylsulfonylmethyl)benzamide
CID 55388537
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974565
[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate
CID 94871804

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide (CID 95159368) is N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide is CC[C@@H](C)[C@H](C)N(C(=O)c1cccc(CS(C)(=O)=O)c1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is GIXMNDQHZFXFRU-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-5-13(2)14(3)19(17-9-10-17)18(20)16-8-6-7-15(11-16)12-23(4,21)22/h6-8,11,13-14,17H,5,9-10,12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide?
N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 337.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2S,3R)-3-methylpentan-2-yl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 95159368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).