(2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide

C12H14Cl2N2O2S — CID 7847857

IUPAC(2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1c(Cl)cccc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C12H14Cl2N2O2S/c1-6(2)9(11(17)16-12(15)18)19-10-7(13)4-3-5-8(10)14/h3-6,9H,1-2H3,(H3,15,16,17,18)/t9-/m0/s1
InChIKeyLSSCQEIDXRCHBW-VIFPVBQESA-N
MW321.23 g/mol
LogP3.31
Rot. Bonds4

About (2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide

(2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide (PubChem CID 7847857) has the molecular formula C12H14Cl2N2O2S and a molecular weight of 321.23 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide
PubChem CID7847857
Molecular FormulaC12H14Cl2N2O2S
Molecular Weight321.23 g/mol
Exact Mass320.02
IUPAC Name(2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1c(Cl)cccc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C12H14Cl2N2O2S/c1-6(2)9(11(17)16-12(15)18)19-10-7(13)4-3-5-8(10)14/h3-6,9H,1-2H3,(H3,15,16,17,18)/t9-/m0/s1
InChIKeyLSSCQEIDXRCHBW-VIFPVBQESA-N
XLogP3.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-carbamoyl-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanamide
CID 42900284
2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide
CID 24527832
2-(2,6-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 47115195
N-carbamoyl-2-(2,4-difluorophenyl)sulfanyl-3-methylbutanamide
CID 47115223
(2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide
CID 8675563
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-methylbutanamide
CID 7940551
(2R)-N-carbamoyl-2-[(4-chlorophenyl)methylsulfanyl]-3-methylbutanamide
CID 8580236
(2S)-N-carbamoyl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 40812490
(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7915698
(2S)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7183732
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030
(2R)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888908

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide (CID 7847857) is (2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide is CC(C)[C@H](Sc1c(Cl)cccc1Cl)C(=O)NC(N)=O.
What is the InChIKey of (2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide?
The InChIKey is LSSCQEIDXRCHBW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14Cl2N2O2S/c1-6(2)9(11(17)16-12(15)18)19-10-7(13)4-3-5-8(10)14/h3-6,9H,1-2H3,(H3,15,16,17,18)/t9-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide?
(2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide has a molecular weight of 321.23 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide is sourced from PubChem (CID 7847857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).