4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C32H37N3O5S — CID 133179678

IUPAC4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CC(C(=O)NCCc3ccccc3)Oc3ccccc32)C2CCCCC2)cc1
InChIInChI=1S/C32H37N3O5S/c1-24-16-18-27(19-17-24)41(38,39)35(26-12-6-3-7-13-26)23-31(36)34-22-30(40-29-15-9-8-14-28(29)34)32(37)33-21-20-25-10-4-2-5-11-25/h2,4-5,8-11,14-19,26,30H,3,6-7,12-13,20-23H2,1H3,(H,33,37)
InChIKeyCFNLOSGIIQNWLM-UHFFFAOYSA-N
MW575.73 g/mol
LogP4.47
Rot. Bonds9

About 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133179678) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133179678
Molecular FormulaC32H37N3O5S
Molecular Weight575.73 g/mol
Exact Mass575.25
IUPAC Name4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CC(C(=O)NCCc3ccccc3)Oc3ccccc32)C2CCCCC2)cc1
InChIInChI=1S/C32H37N3O5S/c1-24-16-18-27(19-17-24)41(38,39)35(26-12-6-3-7-13-26)23-31(36)34-22-30(40-29-15-9-8-14-28(29)34)32(37)33-21-20-25-10-4-2-5-11-25/h2,4-5,8-11,14-19,26,30H,3,6-7,12-13,20-23H2,1H3,(H,33,37)
InChIKeyCFNLOSGIIQNWLM-UHFFFAOYSA-N
XLogP4.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.73
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100790842
4-[2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179757
(2S)-4-[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789937
(2S)-4-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100791790
4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179893
4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179914
(2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100794067
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063365
4-[2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179826
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063347
methyl (2S)-4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100791016
(2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062777

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133179678) is 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(C(=O)NCCc3ccccc3)Oc3ccccc32)C2CCCCC2)cc1.
What is the InChIKey of 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CFNLOSGIIQNWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-24-16-18-27(19-17-24)41(38,39)35(26-12-6-3-7-13-26)23-31(36)34-22-30(40-29-15-9-8-14-28(29)34)32(37)33-21-20-25-10-4-2-5-11-25/h2,4-5,8-11,14-19,26,30H,3,6-7,12-13,20-23H2,1H3,(H,33,37).
What are the key properties of 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 575.73 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133179678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).