5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide

C16H17ClN2O4S2 — CID 155182706

IUPAC5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide
SMILESCCN1C(=O)OC(C)c2cc(CNS(=O)(=O)c3ccc(Cl)s3)ccc21
InChIInChI=1S/C16H17ClN2O4S2/c1-3-19-13-5-4-11(8-12(13)10(2)23-16(19)20)9-18-25(21,22)15-7-6-14(17)24-15/h4-8,10,18H,3,9H2,1-2H3
InChIKeyWKVAJEWAYOEXIS-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.92
Rot. Bonds5

About 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide

5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide (PubChem CID 155182706) has the molecular formula C16H17ClN2O4S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide
PubChem CID155182706
Molecular FormulaC16H17ClN2O4S2
Molecular Weight400.91 g/mol
Exact Mass400.03
IUPAC Name5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide
SMILESCCN1C(=O)OC(C)c2cc(CNS(=O)(=O)c3ccc(Cl)s3)ccc21
InChIInChI=1S/C16H17ClN2O4S2/c1-3-19-13-5-4-11(8-12(13)10(2)23-16(19)20)9-18-25(21,22)15-7-6-14(17)24-15/h4-8,10,18H,3,9H2,1-2H3
InChIKeyWKVAJEWAYOEXIS-UHFFFAOYSA-N
XLogP3.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide with MolForge

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Related Compounds

5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide
CID 155182715
5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide
CID 155182697
5-chloro-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]thiophene-2-sulfonamide
CID 110785314
5-chloro-N-[(4-ethoxyphenyl)methyl]thiophene-2-sulfonamide
CID 110780906
5-chloro-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]thiophene-2-sulfonamide
CID 110786815
5-chloro-N-[(1-methylbenzimidazol-5-yl)methyl]thiophene-2-sulfonamide
CID 110785866
4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]benzoic acid
CID 43235820
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 22209337
5-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N,N-dimethylthiophene-2-sulfonamide
CID 24581133
5-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]thiophene-2-sulfonamide
CID 110446126
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
CID 110717446
N-[(4-chlorophenyl)methyl]-5-(ethylaminomethyl)thiophene-2-sulfonamide
CID 106023200

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide (CID 155182706) is 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide is CCN1C(=O)OC(C)c2cc(CNS(=O)(=O)c3ccc(Cl)s3)ccc21.
What is the InChIKey of 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide?
The InChIKey is WKVAJEWAYOEXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S2/c1-3-19-13-5-4-11(8-12(13)10(2)23-16(19)20)9-18-25(21,22)15-7-6-14(17)24-15/h4-8,10,18H,3,9H2,1-2H3.
What are the key properties of 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide?
5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide has a molecular weight of 400.91 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 155182706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).