N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C16H19ClN2O4S — CID 98137633

IUPACN-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCn1c(=O)oc2cc(S(=O)(=O)NC3[C@H]4CCCC[C@H]34)c(Cl)cc21
InChIInChI=1S/C16H19ClN2O4S/c1-2-19-12-7-11(17)14(8-13(12)23-16(19)20)24(21,22)18-15-9-5-3-4-6-10(9)15/h7-10,15,18H,2-6H2,1H3/t9-,10-/m0/s1
InChIKeyDFYCBXMIWMHFCK-UWVGGRQHSA-N
MW370.86 g/mol
LogP2.73
Rot. Bonds4

About N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 98137633) has the molecular formula C16H19ClN2O4S and a molecular weight of 370.86 g/mol. Its IUPAC name is N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID98137633
Molecular FormulaC16H19ClN2O4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC NameN-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCn1c(=O)oc2cc(S(=O)(=O)NC3[C@H]4CCCC[C@H]34)c(Cl)cc21
InChIInChI=1S/C16H19ClN2O4S/c1-2-19-12-7-11(17)14(8-13(12)23-16(19)20)24(21,22)18-15-9-5-3-4-6-10(9)15/h7-10,15,18H,2-6H2,1H3/t9-,10-/m0/s1
InChIKeyDFYCBXMIWMHFCK-UWVGGRQHSA-N
XLogP2.73
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 51500239
N-(cyclopentylmethyl)-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110307463
5-chloro-3-methyl-2-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzoxazole-6-sulfonamide
CID 28935901
N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide
CID 98137628
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-5-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 42590576
3-ethyl-5-methyl-N-[5-(2-methylphenyl)pyrazolidin-3-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 133145447
5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 17139154
N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)cyclopropanesulfonamide
CID 167812573
N-(1-benzylpiperidin-4-yl)-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 16673757
3-ethyl-N-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648195
3-chloro-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-methoxybenzenesulfonamide
CID 46346405
5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 7677660

Frequently Asked Questions

What is the IUPAC name of N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 98137633) is N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide is CCn1c(=O)oc2cc(S(=O)(=O)NC3[C@H]4CCCC[C@H]34)c(Cl)cc21.
What is the InChIKey of N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is DFYCBXMIWMHFCK-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H19ClN2O4S/c1-2-19-12-7-11(17)14(8-13(12)23-16(19)20)24(21,22)18-15-9-5-3-4-6-10(9)15/h7-10,15,18H,2-6H2,1H3/t9-,10-/m0/s1.
What are the key properties of N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 370.86 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-chloro-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 98137633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).