4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C18H17N3O3S2 — CID 71711695

IUPAC4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCc1cccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1
InChIInChI=1S/C18H17N3O3S2/c1-13-3-2-4-14(11-13)21-8-9-24-17-12-15(5-6-16(17)21)26(22,23)20-18-19-7-10-25-18/h2-7,10-12H,8-9H2,1H3,(H,19,20)
InChIKeyQMGBTMBWRBQIJM-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.78
Rot. Bonds4

About 4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711695) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711695
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCc1cccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1
InChIInChI=1S/C18H17N3O3S2/c1-13-3-2-4-14(11-13)21-8-9-24-17-12-15(5-6-16(17)21)26(22,23)20-18-19-7-10-25-18/h2-7,10-12H,8-9H2,1H3,(H,19,20)
InChIKeyQMGBTMBWRBQIJM-UHFFFAOYSA-N
XLogP3.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711695) is 4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is Cc1cccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1.
What is the InChIKey of 4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is QMGBTMBWRBQIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-13-3-2-4-14(11-13)21-8-9-24-17-12-15(5-6-16(17)21)26(22,23)20-18-19-7-10-25-18/h2-7,10-12H,8-9H2,1H3,(H,19,20).
What are the key properties of 4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 387.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).