N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide

C17H21ClN4O7S2 — CID 53298120

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NC1CS(=O)(=O)CC1Cl)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H21ClN4O7S2/c1-20(7-15(23)19-13-9-30(26,27)8-12(13)18)31(28,29)10-4-5-14-11(6-10)16(24)22(3)17(25)21(14)2/h4-6,12-13H,7-9H2,1-3H3,(H,19,23)
InChIKeyYHOROZLWQIRHME-UHFFFAOYSA-N
MW492.96 g/mol
LogP-1.62
Rot. Bonds5

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide (PubChem CID 53298120) has the molecular formula C17H21ClN4O7S2 and a molecular weight of 492.96 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide
PubChem CID53298120
Molecular FormulaC17H21ClN4O7S2
Molecular Weight492.96 g/mol
Exact Mass492.05
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NC1CS(=O)(=O)CC1Cl)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H21ClN4O7S2/c1-20(7-15(23)19-13-9-30(26,27)8-12(13)18)31(28,29)10-4-5-14-11(6-10)16(24)22(3)17(25)21(14)2/h4-6,12-13H,7-9H2,1-3H3,(H,19,23)
InChIKeyYHOROZLWQIRHME-UHFFFAOYSA-N
XLogP-1.62
TPSA144.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-cyclooctyl-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide
CID 20865917
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N,N-dipropylacetamide
CID 20865921
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 20865972
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 20865952
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N,N-bis(2-methylpropyl)acetamide
CID 20865947
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 46256226
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 20865974
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 20865946
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20865951
1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid
CID 22642050
N-[2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20865905
N-[2-(5-chloro-2-methoxyphenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 19259603

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide (CID 53298120) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide is CN(CC(=O)NC1CS(=O)(=O)CC1Cl)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide?
The InChIKey is YHOROZLWQIRHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O7S2/c1-20(7-15(23)19-13-9-30(26,27)8-12(13)18)31(28,29)10-4-5-14-11(6-10)16(24)22(3)17(25)21(14)2/h4-6,12-13H,7-9H2,1-3H3,(H,19,23).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide has a molecular weight of 492.96 g/mol, XLogP of -1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 53298120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).