4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H27ClN2O4S — CID 133220060

IUPAC4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(C)c(C(C)NC(=O)C2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1C
InChIInChI=1S/C26H27ClN2O4S/c1-16-13-18(3)22(14-17(16)2)19(4)28-26(30)25-15-29(23-7-5-6-8-24(23)33-25)34(31,32)21-11-9-20(27)10-12-21/h5-14,19,25H,15H2,1-4H3,(H,28,30)
InChIKeyYHKMWPKPKGEFCG-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.10
Rot. Bonds5

About 4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133220060) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133220060
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(C)c(C(C)NC(=O)C2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1C
InChIInChI=1S/C26H27ClN2O4S/c1-16-13-18(3)22(14-17(16)2)19(4)28-26(30)25-15-29(23-7-5-6-8-24(23)33-25)34(31,32)21-11-9-20(27)10-12-21/h5-14,19,25H,15H2,1-4H3,(H,28,30)
InChIKeyYHKMWPKPKGEFCG-UHFFFAOYSA-N
XLogP5.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079411
4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133160910
4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220182
4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133186448
(2R)-6-chloro-4-methylsulfonyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081339
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125088203
(2R)-4-benzylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125085206
6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220194
(2R)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125060769
(2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125082587
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133217283
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133220060) is 4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1cc(C)c(C(C)NC(=O)C2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1C.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YHKMWPKPKGEFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-16-13-18(3)22(14-17(16)2)19(4)28-26(30)25-15-29(23-7-5-6-8-24(23)33-25)34(31,32)21-11-9-20(27)10-12-21/h5-14,19,25H,15H2,1-4H3,(H,28,30).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 499.03 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133220060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).