4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H22Cl2N2O4S — CID 43025846

IUPAC4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)C1CN(S(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c2ccccc2O1
InChIInChI=1S/C20H22Cl2N2O4S/c1-4-9-23-20(25)17-11-24(15-7-5-6-8-16(15)28-17)29(26,27)19-13(3)14(21)10-12(2)18(19)22/h5-8,10,17H,4,9,11H2,1-3H3,(H,23,25)
InChIKeyKTTKGRFSVFEMTH-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.09
Rot. Bonds5

About 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43025846) has the molecular formula C20H22Cl2N2O4S and a molecular weight of 457.38 g/mol. Its IUPAC name is 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43025846
Molecular FormulaC20H22Cl2N2O4S
Molecular Weight457.38 g/mol
Exact Mass456.07
IUPAC Name4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)C1CN(S(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c2ccccc2O1
InChIInChI=1S/C20H22Cl2N2O4S/c1-4-9-23-20(25)17-11-24(15-7-5-6-8-16(15)28-17)29(26,27)19-13(3)14(21)10-12(2)18(19)22/h5-8,10,17H,4,9,11H2,1-3H3,(H,23,25)
InChIKeyKTTKGRFSVFEMTH-UHFFFAOYSA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46445081
(2S)-N-propyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301613
4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 55681746
(2R)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301610
2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid
CID 45415300
(2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049673
N-[2-(3-chloro-4-methylphenoxy)ethyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240399
(2R)-4-[(E)-2-phenylethenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9301537
4-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096495
(2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063059
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
6-tert-butyl-4-methylsulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924206

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43025846) is 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)C1CN(S(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c2ccccc2O1.
What is the InChIKey of 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KTTKGRFSVFEMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4S/c1-4-9-23-20(25)17-11-24(15-7-5-6-8-16(15)28-17)29(26,27)19-13(3)14(21)10-12(2)18(19)22/h5-8,10,17H,4,9,11H2,1-3H3,(H,23,25).
What are the key properties of 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 457.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43025846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).