methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C26H32N2O7S — CID 100797629

IUPACmethyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)C2CCCCC2)cc1
InChIInChI=1S/C26H32N2O7S/c1-3-34-20-13-15-21(16-14-20)36(31,32)28(19-9-5-4-6-10-19)18-25(29)27-17-24(26(30)33-2)35-23-12-8-7-11-22(23)27/h7-8,11-16,19,24H,3-6,9-10,17-18H2,1-2H3/t24-/m0/s1
InChIKeyNIASALNUDIPNFF-DEOSSOPVSA-N
MW516.62 g/mol
LogP3.38
Rot. Bonds8

About methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100797629) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100797629
Molecular FormulaC26H32N2O7S
Molecular Weight516.62 g/mol
Exact Mass516.19
IUPAC Namemethyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)C2CCCCC2)cc1
InChIInChI=1S/C26H32N2O7S/c1-3-34-20-13-15-21(16-14-20)36(31,32)28(19-9-5-4-6-10-19)18-25(29)27-17-24(26(30)33-2)35-23-12-8-7-11-22(23)27/h7-8,11-16,19,24H,3-6,9-10,17-18H2,1-2H3/t24-/m0/s1
InChIKeyNIASALNUDIPNFF-DEOSSOPVSA-N
XLogP3.38
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159320
methyl (2S)-4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100791016
methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133163644
4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179678
methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133163363
4-[2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179757
methyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179730
N-cyclohexyl-4-ethoxy-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 125048768
(2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100790842
methyl 4-[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133260991
methyl (2S)-4-[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792424
methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159296

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100797629) is methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)C2CCCCC2)cc1.
What is the InChIKey of methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is NIASALNUDIPNFF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N2O7S/c1-3-34-20-13-15-21(16-14-20)36(31,32)28(19-9-5-4-6-10-19)18-25(29)27-17-24(26(30)33-2)35-23-12-8-7-11-22(23)27/h7-8,11-16,19,24H,3-6,9-10,17-18H2,1-2H3/t24-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100797629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).