N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C12H17N3O4S — CID 63732434

IUPACN-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCC(N)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H17N3O4S/c1-2-8(13)6-14-20(17,18)9-3-4-11-10(5-9)15-12(16)7-19-11/h3-5,8,14H,2,6-7,13H2,1H3,(H,15,16)
InChIKeyUDCKTAMKFJRPDN-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.03
Rot. Bonds5

About N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 63732434) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID63732434
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCC(N)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H17N3O4S/c1-2-8(13)6-14-20(17,18)9-3-4-11-10(5-9)15-12(16)7-19-11/h3-5,8,14H,2,6-7,13H2,1H3,(H,15,16)
InChIKeyUDCKTAMKFJRPDN-UHFFFAOYSA-N
XLogP0.03
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497493
3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 55533528
N-(3-amino-2,2-difluoropropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 114383964
N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55533608
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55540133
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
ethyl N-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]carbamate
CID 18270098

Frequently Asked Questions

What is the IUPAC name of N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 63732434) is N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CCC(N)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is UDCKTAMKFJRPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-8(13)6-14-20(17,18)9-3-4-11-10(5-9)15-12(16)7-19-11/h3-5,8,14H,2,6-7,13H2,1H3,(H,15,16).
What are the key properties of N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 63732434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).