(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide

C22H23Cl2N3O4S2 — CID 98403414

IUPAC(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C22H23Cl2N3O4S2/c1-13(2)11-18(27-33(29,30)20-16(23)5-4-6-17(20)24)21(28)26-22-25-19(12-32-22)14-7-9-15(31-3)10-8-14/h4-10,12-13,18,27H,11H2,1-3H3,(H,25,26,28)/t18-/m0/s1
InChIKeyYVETWUPMTLKISO-SFHVURJKSA-N
MW528.48 g/mol
LogP5.46
Rot. Bonds9

About (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide

(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide (PubChem CID 98403414) has the molecular formula C22H23Cl2N3O4S2 and a molecular weight of 528.48 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
PubChem CID98403414
Molecular FormulaC22H23Cl2N3O4S2
Molecular Weight528.48 g/mol
Exact Mass527.05
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C22H23Cl2N3O4S2/c1-13(2)11-18(27-33(29,30)20-16(23)5-4-6-17(20)24)21(28)26-22-25-19(12-32-22)14-7-9-15(31-3)10-8-14/h4-10,12-13,18,27H,11H2,1-3H3,(H,25,26,28)/t18-/m0/s1
InChIKeyYVETWUPMTLKISO-SFHVURJKSA-N
XLogP5.46
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(1-methoxypropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 155168802
(2S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 155169077
N-[(2S)-4-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzamide
CID 139386620
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
CID 2510397
methyl N-[1-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 47991752
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19191692
(2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155168953
methyl 4-[2-[[2-(2-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]benzoate
CID 121023796
2-(6-methoxynaphthalen-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 176908756
(2R)-2-(carbamoylamino)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 8801390
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 15336479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide (CID 98403414) is (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide is COc1ccc(-c2csc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide?
The InChIKey is YVETWUPMTLKISO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4S2/c1-13(2)11-18(27-33(29,30)20-16(23)5-4-6-17(20)24)21(28)26-22-25-19(12-32-22)14-7-9-15(31-3)10-8-14/h4-10,12-13,18,27H,11H2,1-3H3,(H,25,26,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide?
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide has a molecular weight of 528.48 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpentanamide is sourced from PubChem (CID 98403414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).