(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide

C19H19ClN2O3S2 — CID 40891449

IUPAC(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)[C@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3S2/c1-11(2)17(12-4-6-13(20)7-5-12)18(23)22-19-21-15-9-8-14(27(3,24)25)10-16(15)26-19/h4-11,17H,1-3H3,(H,21,22,23)/t17-/m0/s1
InChIKeyMZLYSQZWTOADPJ-KRWDZBQOSA-N
MW422.96 g/mol
LogP4.73
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide

(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 40891449) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID40891449
Molecular FormulaC19H19ClN2O3S2
Molecular Weight422.96 g/mol
Exact Mass422.05
IUPAC Name(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)[C@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3S2/c1-11(2)17(12-4-6-13(20)7-5-12)18(23)22-19-21-15-9-8-14(27(3,24)25)10-16(15)26-19/h4-11,17H,1-3H3,(H,21,22,23)/t17-/m0/s1
InChIKeyMZLYSQZWTOADPJ-KRWDZBQOSA-N
XLogP4.73
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 2932306
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 7436819
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1075302
(2S)-2-(4-chlorophenyl)-3-methyl-N-(3-methylsulfonylphenyl)butanamide
CID 9071413
2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 3229460
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 51958104
1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea
CID 21008700
2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 19591228

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide (CID 40891449) is (2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide is CC(C)[C@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is MZLYSQZWTOADPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c1-11(2)17(12-4-6-13(20)7-5-12)18(23)22-19-21-15-9-8-14(27(3,24)25)10-16(15)26-19/h4-11,17H,1-3H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 422.96 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 40891449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).