3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide

C14H15N3O4S — CID 110789460

IUPAC3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCc3cc[nH]c3)ccc21
InChIInChI=1S/C14H15N3O4S/c1-17-12-3-2-11(8-13(12)21-14(17)18)22(19,20)16-7-5-10-4-6-15-9-10/h2-4,6,8-9,15-16H,5,7H2,1H3
InChIKeyJQTRRJBVVSASBG-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.98
Rot. Bonds5

About 3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide

3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 110789460) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
PubChem CID110789460
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCc3cc[nH]c3)ccc21
InChIInChI=1S/C14H15N3O4S/c1-17-12-3-2-11(8-13(12)21-14(17)18)22(19,20)16-7-5-10-4-6-15-9-10/h2-4,6,8-9,15-16H,5,7H2,1H3
InChIKeyJQTRRJBVVSASBG-UHFFFAOYSA-N
XLogP0.98
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 110789459
N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 56806975
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 55560014
N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110357510
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
N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 66176261
N-(2-amino-2-ethylbutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 119989748
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-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63730962

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide (CID 110789460) is 3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCCc3cc[nH]c3)ccc21.
What is the InChIKey of 3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?
The InChIKey is JQTRRJBVVSASBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-17-12-3-2-11(8-13(12)21-14(17)18)22(19,20)16-7-5-10-4-6-15-9-10/h2-4,6,8-9,15-16H,5,7H2,1H3.
What are the key properties of 3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?
3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 321.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 110789460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).