4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H19ClF2N2O5S — CID 46445081

IUPAC4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)C1CN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C19H19ClF2N2O5S/c1-2-9-23-18(25)17-11-24(14-5-3-4-6-16(14)28-17)30(26,27)12-7-8-15(13(20)10-12)29-19(21)22/h3-8,10,17,19H,2,9,11H2,1H3,(H,23,25)
InChIKeyHIUJMMGBSAFQBK-UHFFFAOYSA-N
MW460.89 g/mol
LogP3.42
Rot. Bonds7

About 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46445081) has the molecular formula C19H19ClF2N2O5S and a molecular weight of 460.89 g/mol. Its IUPAC name is 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46445081
Molecular FormulaC19H19ClF2N2O5S
Molecular Weight460.89 g/mol
Exact Mass460.07
IUPAC Name4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)C1CN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C19H19ClF2N2O5S/c1-2-9-23-18(25)17-11-24(14-5-3-4-6-16(14)28-17)30(26,27)12-7-8-15(13(20)10-12)29-19(21)22/h3-8,10,17,19H,2,9,11H2,1H3,(H,23,25)
InChIKeyHIUJMMGBSAFQBK-UHFFFAOYSA-N
XLogP3.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-propyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301613
2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid
CID 45415300
4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43025846
4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46633632
N-[2-(3-chloro-4-methylphenoxy)ethyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240399
4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 55681746
methyl 4-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 78686841
(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301610
4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231278
(2R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064297
4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43907197
(2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301537

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46445081) is 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)C1CN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c2ccccc2O1.
What is the InChIKey of 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HIUJMMGBSAFQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O5S/c1-2-9-23-18(25)17-11-24(14-5-3-4-6-16(14)28-17)30(26,27)12-7-8-15(13(20)10-12)29-19(21)22/h3-8,10,17,19H,2,9,11H2,1H3,(H,23,25).
What are the key properties of 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 460.89 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46445081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).