4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C34H34ClN3O6S — CID 133159355

IUPAC4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2CC(C(=O)NCCc3ccccc3)Oc3ccccc32)Cc2ccccc2)cc1Cl
InChIInChI=1S/C34H34ClN3O6S/c1-2-43-30-18-17-27(21-28(30)35)45(41,42)37(22-26-13-7-4-8-14-26)24-33(39)38-23-32(44-31-16-10-9-15-29(31)38)34(40)36-20-19-25-11-5-3-6-12-25/h3-18,21,32H,2,19-20,22-24H2,1H3,(H,36,40)
InChIKeyATERUBIJNWFXSR-UHFFFAOYSA-N
MW648.18 g/mol
LogP5.08
Rot. Bonds12

About 4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133159355) has the molecular formula C34H34ClN3O6S and a molecular weight of 648.18 g/mol. Its IUPAC name is 4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133159355
Molecular FormulaC34H34ClN3O6S
Molecular Weight648.18 g/mol
Exact Mass647.19
IUPAC Name4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2CC(C(=O)NCCc3ccccc3)Oc3ccccc32)Cc2ccccc2)cc1Cl
InChIInChI=1S/C34H34ClN3O6S/c1-2-43-30-18-17-27(21-28(30)35)45(41,42)37(22-26-13-7-4-8-14-26)24-33(39)38-23-32(44-31-16-10-9-15-29(31)38)34(40)36-20-19-25-11-5-3-6-12-25/h3-18,21,32H,2,19-20,22-24H2,1H3,(H,36,40)
InChIKeyATERUBIJNWFXSR-UHFFFAOYSA-N
XLogP5.08
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.18
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260969
(2S)-4-[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789937
4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133178411
(2S)-4-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100791790
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063365
methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050736
(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063320
(2R)-4-[2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048220
4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179893
4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180010
(2S)-4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100793186
4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179914

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133159355) is 4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC(C(=O)NCCc3ccccc3)Oc3ccccc32)Cc2ccccc2)cc1Cl.
What is the InChIKey of 4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ATERUBIJNWFXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O6S/c1-2-43-30-18-17-27(21-28(30)35)45(41,42)37(22-26-13-7-4-8-14-26)24-33(39)38-23-32(44-31-16-10-9-15-29(31)38)34(40)36-20-19-25-11-5-3-6-12-25/h3-18,21,32H,2,19-20,22-24H2,1H3,(H,36,40).
What are the key properties of 4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 648.18 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133159355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).