(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide

C20H22N4O4S2 — CID 51968908

IUPAC(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C20H22N4O4S2/c1-11-9-12(2)18-17(10-11)29-20(22-18)23-19(26)13(3)24-30(27,28)16-7-5-15(6-8-16)21-14(4)25/h5-10,13,24H,1-4H3,(H,21,25)(H,22,23,26)/t13-/m0/s1
InChIKeyYRZJZBYGZISZFD-ZDUSSCGKSA-N
MW446.55 g/mol
LogP3.18
Rot. Bonds6

About (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 51968908) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID51968908
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C20H22N4O4S2/c1-11-9-12(2)18-17(10-11)29-20(22-18)23-19(26)13(3)24-30(27,28)16-7-5-15(6-8-16)21-14(4)25/h5-10,13,24H,1-4H3,(H,21,25)(H,22,23,26)/t13-/m0/s1
InChIKeyYRZJZBYGZISZFD-ZDUSSCGKSA-N
XLogP3.18
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 24644803
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 55936156
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 40986682
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(3-fluoro-4-methylphenyl)propanamide
CID 24537324
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4-ethylphenyl)propanamide
CID 24537281
2-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 19214343
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide (CID 51968908) is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is YRZJZBYGZISZFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-11-9-12(2)18-17(10-11)29-20(22-18)23-19(26)13(3)24-30(27,28)16-7-5-15(6-8-16)21-14(4)25/h5-10,13,24H,1-4H3,(H,21,25)(H,22,23,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 446.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 51968908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).