N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C17H17BrN2O4S — CID 55533608

IUPACN-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O4S/c1-2-14(11-3-5-12(18)6-4-11)20-25(22,23)13-7-8-16-15(9-13)19-17(21)10-24-16/h3-9,14,20H,2,10H2,1H3,(H,19,21)
InChIKeyJPJWRYDEKIQTDA-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.21
Rot. Bonds5

About N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 55533608) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID55533608
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC NameN-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O4S/c1-2-14(11-3-5-12(18)6-4-11)20-25(22,23)13-7-8-16-15(9-13)19-17(21)10-24-16/h3-9,14,20H,2,10H2,1H3,(H,19,21)
InChIKeyJPJWRYDEKIQTDA-UHFFFAOYSA-N
XLogP3.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate
CID 51497479
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
ethyl N-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]carbamate
CID 18270098
N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497493
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 55533608) is N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CCC(NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is JPJWRYDEKIQTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-2-14(11-3-5-12(18)6-4-11)20-25(22,23)13-7-8-16-15(9-13)19-17(21)10-24-16/h3-9,14,20H,2,10H2,1H3,(H,19,21).
What are the key properties of N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 425.30 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 55533608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).