N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C18H19ClN2O4S — CID 110357510

IUPACN-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCCCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C18H19ClN2O4S/c1-21-16-10-9-15(12-17(16)25-18(21)22)26(23,24)20-11-3-2-4-13-5-7-14(19)8-6-13/h5-10,12,20H,2-4,11H2,1H3
InChIKeyGCEOEKHVUWGQLK-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.09
Rot. Bonds7

About N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 110357510) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID110357510
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC NameN-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCCCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C18H19ClN2O4S/c1-21-16-10-9-15(12-17(16)25-18(21)22)26(23,24)20-11-3-2-4-13-5-7-14(19)8-6-13/h5-10,12,20H,2-4,11H2,1H3
InChIKeyGCEOEKHVUWGQLK-UHFFFAOYSA-N
XLogP3.09
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
N-(5-hydroxypentyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 107319361
N-[3-(dipropylamino)propyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 3242629
3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 110789460
N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 56806975
N-(3-chlorophenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide
CID 126458383
N-[4-(4-chlorophenyl)butyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 110357512
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 55560014
N-[2-(2-methoxyethylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 120717520
N-(2-aminopropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63731478
N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 66176261
N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713122

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 110357510) is N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCCCCc3ccc(Cl)cc3)ccc21.
What is the InChIKey of N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is GCEOEKHVUWGQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-21-16-10-9-15(12-17(16)25-18(21)22)26(23,24)20-11-3-2-4-13-5-7-14(19)8-6-13/h5-10,12,20H,2-4,11H2,1H3.
What are the key properties of N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 394.88 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 110357510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).