N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C16H20N4O4S — CID 51497493

IUPACN-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1cc(C)n([C@@H](C)CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C16H20N4O4S/c1-10-6-11(2)20(19-10)12(3)8-17-25(22,23)13-4-5-15-14(7-13)18-16(21)9-24-15/h4-7,12,17H,8-9H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyWOGIDXONWFDSGT-LBPRGKRZSA-N
MW364.43 g/mol
LogP1.37
Rot. Bonds5

About N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 51497493) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID51497493
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC NameN-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1cc(C)n([C@@H](C)CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C16H20N4O4S/c1-10-6-11(2)20(19-10)12(3)8-17-25(22,23)13-4-5-15-14(7-13)18-16(21)9-24-15/h4-7,12,17H,8-9H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyWOGIDXONWFDSGT-LBPRGKRZSA-N
XLogP1.37
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Related Compounds

N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
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-(1-ethyl-5-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16673059
3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 55533528
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
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 137340416
N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55533608
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 51497493) is N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is Cc1cc(C)n([C@@H](C)CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)n1.
What is the InChIKey of N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is WOGIDXONWFDSGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-10-6-11(2)20(19-10)12(3)8-17-25(22,23)13-4-5-15-14(7-13)18-16(21)9-24-15/h4-7,12,17H,8-9H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 364.43 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 51497493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).