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

C26H26ClN3O5S — CID 100783458

IUPAC(2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N[C@@H](CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN3O5S/c1-36(33,34)29-21(19-11-13-20(27)14-12-19)15-25(31)30-17-24(35-23-10-6-5-9-22(23)30)26(32)28-16-18-7-3-2-4-8-18/h2-14,21,24,29H,15-17H2,1H3,(H,28,32)/t21-,24-/m0/s1
InChIKeyVTWZNPHQZZAWDV-URXFXBBRSA-N
MW528.03 g/mol
LogP3.43
Rot. Bonds8

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

(2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100783458) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is (2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100783458
Molecular FormulaC26H26ClN3O5S
Molecular Weight528.03 g/mol
Exact Mass527.13
IUPAC Name(2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N[C@@H](CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN3O5S/c1-36(33,34)29-21(19-11-13-20(27)14-12-19)15-25(31)30-17-24(35-23-10-6-5-9-22(23)30)26(32)28-16-18-7-3-2-4-8-18/h2-14,21,24,29H,15-17H2,1H3,(H,28,32)/t21-,24-/m0/s1
InChIKeyVTWZNPHQZZAWDV-URXFXBBRSA-N
XLogP3.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100783476
4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255102
(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
N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide
CID 100783444
(2R)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061921
(2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100788311
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061914
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100795308
N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159257

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100783458) is (2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N[C@@H](CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VTWZNPHQZZAWDV-URXFXBBRSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-36(33,34)29-21(19-11-13-20(27)14-12-19)15-25(31)30-17-24(35-23-10-6-5-9-22(23)30)26(32)28-16-18-7-3-2-4-8-18/h2-14,21,24,29H,15-17H2,1H3,(H,28,32)/t21-,24-/m0/s1.
What are the key properties of (2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 528.03 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100783458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).