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

C27H28FN3O5S — CID 133255102

IUPAC4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)NC(CC(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C27H28FN3O5S/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)
InChIKeyKTVISBOWRQISSX-UHFFFAOYSA-N
MW525.60 g/mol
LogP2.96
Rot. Bonds9

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

4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133255102) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133255102
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC Name4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)NC(CC(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C27H28FN3O5S/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)
InChIKeyKTVISBOWRQISSX-UHFFFAOYSA-N
XLogP2.96
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 52.96
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
(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
(2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100783458
(2S)-4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100793186
4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789286
4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239476
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063347
(2S)-4-[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789937
(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050675
(2S)-4-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100791790

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133255102) is 4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)NC(CC(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KTVISBOWRQISSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/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).
What are the key properties of 4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133255102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).