N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide

C22H25N3O4S2 — CID 53081171

IUPACN-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
SMILESCCc1ccc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-16-5-7-17(8-6-16)23-21(26)11-14-25-19-10-9-18(15-20(19)30-22(25)27)31(28,29)24-12-3-4-13-24/h5-10,15H,2-4,11-14H2,1H3,(H,23,26)
InChIKeyZOBGGFZBNHSDDE-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.44
Rot. Bonds7

About N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide

N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide (PubChem CID 53081171) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
PubChem CID53081171
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
SMILESCCc1ccc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-16-5-7-17(8-6-16)23-21(26)11-14-25-19-10-9-18(15-20(19)30-22(25)27)31(28,29)24-12-3-4-13-24/h5-10,15H,2-4,11-14H2,1H3,(H,23,26)
InChIKeyZOBGGFZBNHSDDE-UHFFFAOYSA-N
XLogP3.44
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide
CID 53081192
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide
CID 53081184
N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
CID 53081166
N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide
CID 53080560
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide
CID 53081215
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 24509479
N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
N-(4-methoxyphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106320
N-(4-tert-butylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 16567882
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 100541964

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide?
The IUPAC name of N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide (CID 53081171) is N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide?
The canonical SMILES for N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide is CCc1ccc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide?
The InChIKey is ZOBGGFZBNHSDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-2-16-5-7-17(8-6-16)23-21(26)11-14-25-19-10-9-18(15-20(19)30-22(25)27)31(28,29)24-12-3-4-13-24/h5-10,15H,2-4,11-14H2,1H3,(H,23,26).
What are the key properties of N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide?
N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide has a molecular weight of 459.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide is sourced from PubChem (CID 53081171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).