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

C33H32ClN3O6S — CID 133260969

IUPAC4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CC(C(=O)NCCc3ccccc3)Oc3ccccc32)Cc2ccccc2)cc1Cl
InChIInChI=1S/C33H32ClN3O6S/c1-42-29-17-16-26(20-27(29)34)44(40,41)36(21-25-12-6-3-7-13-25)23-32(38)37-22-31(43-30-15-9-8-14-28(30)37)33(39)35-19-18-24-10-4-2-5-11-24/h2-17,20,31H,18-19,21-23H2,1H3,(H,35,39)
InChIKeyLSKLEUNJYROVPX-UHFFFAOYSA-N
MW634.15 g/mol
LogP4.69
Rot. Bonds11

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

4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133260969) has the molecular formula C33H32ClN3O6S and a molecular weight of 634.15 g/mol. Its IUPAC name is 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133260969
Molecular FormulaC33H32ClN3O6S
Molecular Weight634.15 g/mol
Exact Mass633.17
IUPAC Name4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CC(C(=O)NCCc3ccccc3)Oc3ccccc32)Cc2ccccc2)cc1Cl
InChIInChI=1S/C33H32ClN3O6S/c1-42-29-17-16-26(20-27(29)34)44(40,41)36(21-25-12-6-3-7-13-25)23-32(38)37-22-31(43-30-15-9-8-14-28(30)37)33(39)35-19-18-24-10-4-2-5-11-24/h2-17,20,31H,18-19,21-23H2,1H3,(H,35,39)
InChIKeyLSKLEUNJYROVPX-UHFFFAOYSA-N
XLogP4.69
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.15
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159355
4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133178411
4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180010
(2R)-4-[2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048220
(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
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063365
N-benzyl-4-[2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180014
(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063320
methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159376
4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179893
(2S)-4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100793186

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133260969) is 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)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-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CC(C(=O)NCCc3ccccc3)Oc3ccccc32)Cc2ccccc2)cc1Cl.
What is the InChIKey of 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LSKLEUNJYROVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O6S/c1-42-29-17-16-26(20-27(29)34)44(40,41)36(21-25-12-6-3-7-13-25)23-32(38)37-22-31(43-30-15-9-8-14-28(30)37)33(39)35-19-18-24-10-4-2-5-11-24/h2-17,20,31H,18-19,21-23H2,1H3,(H,35,39).
What are the key properties of 4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 634.15 g/mol, XLogP of 4.69, 11 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-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133260969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).