4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C17H12ClF3N4O3S2 — CID 71711834

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N4O3S2/c18-12-7-10(17(19,20)21)1-3-13(12)25-5-6-28-15-8-11(2-4-14(15)25)30(26,27)24-16-22-9-23-29-16/h1-4,7-9H,5-6H2,(H,22,23,24)
InChIKeyQNGMWIGUDUIKOI-UHFFFAOYSA-N
MW476.89 g/mol
LogP4.54
Rot. Bonds4

About 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711834) has the molecular formula C17H12ClF3N4O3S2 and a molecular weight of 476.89 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711834
Molecular FormulaC17H12ClF3N4O3S2
Molecular Weight476.89 g/mol
Exact Mass476.00
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N4O3S2/c18-12-7-10(17(19,20)21)1-3-13(12)25-5-6-28-15-8-11(2-4-14(15)25)30(26,27)24-16-22-9-23-29-16/h1-4,7-9H,5-6H2,(H,22,23,24)
InChIKeyQNGMWIGUDUIKOI-UHFFFAOYSA-N
XLogP4.54
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711834) is 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is QNGMWIGUDUIKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3S2/c18-12-7-10(17(19,20)21)1-3-13(12)25-5-6-28-15-8-11(2-4-14(15)25)30(26,27)24-16-22-9-23-29-16/h1-4,7-9H,5-6H2,(H,22,23,24).
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 476.89 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).