N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C16H19N3O5S2 — CID 87757519

IUPACN-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCC(O)(CC)c1csc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C16H19N3O5S2/c1-3-16(21,4-2)13-9-25-15(18-13)19-26(22,23)10-5-6-12-11(7-10)17-14(20)8-24-12/h5-7,9,21H,3-4,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyCTGITTZTERMQMT-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.28
Rot. Bonds6

About N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 87757519) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID87757519
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC NameN-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCC(O)(CC)c1csc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C16H19N3O5S2/c1-3-16(21,4-2)13-9-25-15(18-13)19-26(22,23)10-5-6-12-11(7-10)17-14(20)8-24-12/h5-7,9,21H,3-4,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyCTGITTZTERMQMT-UHFFFAOYSA-N
XLogP2.28
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Related Compounds

N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 11703994
N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]naphthalene-2-sulfonamide
CID 11545304
N-(1-ethyl-5-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16673059
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
methyl 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]thiophene-2-carboxylate
CID 16615870
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548261
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678
N-(3,4-dichlorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 31699666
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
1-methyl-3-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]urea
CID 46518720

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 87757519) is N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CCC(O)(CC)c1csc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)n1.
What is the InChIKey of N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is CTGITTZTERMQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-3-16(21,4-2)13-9-25-15(18-13)19-26(22,23)10-5-6-12-11(7-10)17-14(20)8-24-12/h5-7,9,21H,3-4,8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 397.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 87757519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).