(2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H34BrN3O5S — CID 100790842

IUPAC(2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1
InChIInChI=1S/C31H34BrN3O5S/c32-24-15-17-26(18-16-24)41(38,39)35(25-11-5-2-6-12-25)22-30(36)34-21-29(40-28-14-8-7-13-27(28)34)31(37)33-20-19-23-9-3-1-4-10-23/h1,3-4,7-10,13-18,25,29H,2,5-6,11-12,19-22H2,(H,33,37)/t29-/m0/s1
InChIKeyPBHQWHAEFMMMGF-LJAQVGFWSA-N
MW640.60 g/mol
LogP4.93
Rot. Bonds9

About (2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100790842) has the molecular formula C31H34BrN3O5S and a molecular weight of 640.60 g/mol. Its IUPAC name is (2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100790842
Molecular FormulaC31H34BrN3O5S
Molecular Weight640.60 g/mol
Exact Mass639.14
IUPAC Name(2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1
InChIInChI=1S/C31H34BrN3O5S/c32-24-15-17-26(18-16-24)41(38,39)35(25-11-5-2-6-12-25)22-30(36)34-21-29(40-28-14-8-7-13-27(28)34)31(37)33-20-19-23-9-3-1-4-10-23/h1,3-4,7-10,13-18,25,29H,2,5-6,11-12,19-22H2,(H,33,37)/t29-/m0/s1
InChIKeyPBHQWHAEFMMMGF-LJAQVGFWSA-N
XLogP4.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179678
4-[2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179757
(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063320
4-[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260993
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-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
(2S)-4-[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789937
4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
(2S)-4-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100791790
methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797629

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100790842) is (2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PBHQWHAEFMMMGF-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34BrN3O5S/c32-24-15-17-26(18-16-24)41(38,39)35(25-11-5-2-6-12-25)22-30(36)34-21-29(40-28-14-8-7-13-27(28)34)31(37)33-20-19-23-9-3-1-4-10-23/h1,3-4,7-10,13-18,25,29H,2,5-6,11-12,19-22H2,(H,33,37)/t29-/m0/s1.
What are the key properties of (2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 640.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100790842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).