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

C18H19ClN2O4S2 — CID 155182715

IUPAC5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide
SMILESCC1OC(=O)N(CC2CC2)c2ccc(CNS(=O)(=O)c3ccc(Cl)s3)cc21
InChIInChI=1S/C18H19ClN2O4S2/c1-11-14-8-13(9-20-27(23,24)17-7-6-16(19)26-17)4-5-15(14)21(18(22)25-11)10-12-2-3-12/h4-8,11-12,20H,2-3,9-10H2,1H3
InChIKeyIQTSWNYKXLGEFN-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.31
Rot. Bonds6

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

5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide (PubChem CID 155182715) has the molecular formula C18H19ClN2O4S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide
PubChem CID155182715
Molecular FormulaC18H19ClN2O4S2
Molecular Weight426.95 g/mol
Exact Mass426.05
IUPAC Name5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide
SMILESCC1OC(=O)N(CC2CC2)c2ccc(CNS(=O)(=O)c3ccc(Cl)s3)cc21
InChIInChI=1S/C18H19ClN2O4S2/c1-11-14-8-13(9-20-27(23,24)17-7-6-16(19)26-17)4-5-15(14)21(18(22)25-11)10-12-2-3-12/h4-8,11-12,20H,2-3,9-10H2,1H3
InChIKeyIQTSWNYKXLGEFN-UHFFFAOYSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(1-ethyl-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)methyl]thiophene-2-sulfonamide
CID 155182706
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-3H-1,3-benzoxazol-5-yl)methyl]thiophene-2-sulfonamide
CID 110786815
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-[(1-methylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 22209337
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-(cyclohexylmethyl)thiophene-2-sulfonamide
CID 6470902
N-[(3-bromocyclopentyl)methyl]-5-chlorothiophene-2-sulfonamide
CID 106135049
5-chloro-N-[[3-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]phenyl]methyl]thiophene-2-sulfonamide
CID 23108662
5-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N,N-dimethylthiophene-2-sulfonamide
CID 24581133

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide (CID 155182715) is 5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide is CC1OC(=O)N(CC2CC2)c2ccc(CNS(=O)(=O)c3ccc(Cl)s3)cc21.
What is the InChIKey of 5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is IQTSWNYKXLGEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S2/c1-11-14-8-13(9-20-27(23,24)17-7-6-16(19)26-17)4-5-15(14)21(18(22)25-11)10-12-2-3-12/h4-8,11-12,20H,2-3,9-10H2,1H3.
What are the key properties of 5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide?
5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 426.95 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-(cyclopropylmethyl)-4-methyl-2-oxo-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 155182715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).