N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide

C16H22N2O5S — CID 22551362

IUPACN-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
SMILESCC(C)CCNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H22N2O5S/c1-11(2)5-7-17-15(19)6-8-24(21,22)12-3-4-14-13(9-12)18-16(20)10-23-14/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyJFKISXZUDSOVSD-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.34
Rot. Bonds7

About N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide

N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide (PubChem CID 22551362) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
PubChem CID22551362
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
SMILESCC(C)CCNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H22N2O5S/c1-11(2)5-7-17-15(19)6-8-24(21,22)12-3-4-14-13(9-12)18-16(20)10-23-14/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyJFKISXZUDSOVSD-UHFFFAOYSA-N
XLogP1.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551363
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325
N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
CID 22551367
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 22551267
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551409
3-(4-tert-butylphenyl)sulfonyl-N-(3-methylbutyl)propanamide
CID 110415591

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide (CID 22551362) is N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide is CC(C)CCNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The InChIKey is JFKISXZUDSOVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11(2)5-7-17-15(19)6-8-24(21,22)12-3-4-14-13(9-12)18-16(20)10-23-14/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide has a molecular weight of 354.43 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 22551362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).