(2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H28ClN3O5S — CID 100783476

IUPAC(2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O5S/c1-37(34,35)30-22(20-11-13-21(28)14-12-20)17-26(32)31-18-25(36-24-10-6-5-9-23(24)31)27(33)29-16-15-19-7-3-2-4-8-19/h2-14,22,25,30H,15-18H2,1H3,(H,29,33)/t22-,25-/m1/s1
InChIKeyPHYVFHWIAAEBPA-RCZVLFRGSA-N
MW542.06 g/mol
LogP3.47
Rot. Bonds9

About (2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100783476) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is (2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100783476
Molecular FormulaC27H28ClN3O5S
Molecular Weight542.06 g/mol
Exact Mass541.14
IUPAC Name(2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O5S/c1-37(34,35)30-22(20-11-13-21(28)14-12-20)17-26(32)31-18-25(36-24-10-6-5-9-23(24)31)27(33)29-16-15-19-7-3-2-4-8-19/h2-14,22,25,30H,15-18H2,1H3,(H,29,33)/t22-,25-/m1/s1
InChIKeyPHYVFHWIAAEBPA-RCZVLFRGSA-N
XLogP3.47
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255102
(2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100783458
(2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100784090
4-[3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255373
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063347
N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide
CID 100783444
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
(2R)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062207
(2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100794334
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063365
(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050675
(2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100798876

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100783476) is (2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N[C@H](CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PHYVFHWIAAEBPA-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-37(34,35)30-22(20-11-13-21(28)14-12-20)17-26(32)31-18-25(36-24-10-6-5-9-23(24)31)27(33)29-16-15-19-7-3-2-4-8-19/h2-14,22,25,30H,15-18H2,1H3,(H,29,33)/t22-,25-/m1/s1.
What are the key properties of (2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100783476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).