(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H26FN3O6S — CID 125048039

IUPAC(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C26H26FN3O6S/c1-29(37(33,34)24-14-19(27)12-13-22(24)35-2)17-25(31)30-16-23(36-21-11-7-6-10-20(21)30)26(32)28-15-18-8-4-3-5-9-18/h3-14,23H,15-17H2,1-2H3,(H,28,32)/t23-/m1/s1
InChIKeyGIKDXPPGIDCJNR-HSZRJFAPSA-N
MW527.57 g/mol
LogP2.57
Rot. Bonds8

About (2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125048039) has the molecular formula C26H26FN3O6S and a molecular weight of 527.57 g/mol. Its IUPAC name is (2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125048039
Molecular FormulaC26H26FN3O6S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Name(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C26H26FN3O6S/c1-29(37(33,34)24-14-19(27)12-13-22(24)35-2)17-25(31)30-16-23(36-21-11-7-6-10-20(21)30)26(32)28-15-18-8-4-3-5-9-18/h3-14,23H,15-17H2,1-2H3,(H,28,32)/t23-/m1/s1
InChIKeyGIKDXPPGIDCJNR-HSZRJFAPSA-N
XLogP2.57
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179939
N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180009
N-benzyl-4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239397
(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061914
(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100797262
N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159277
(2S)-N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100797020
N-benzyl-4-[2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180014
N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239444
4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133178411
4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179856
4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180010

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125048039) is (2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21.
What is the InChIKey of (2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GIKDXPPGIDCJNR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26FN3O6S/c1-29(37(33,34)24-14-19(27)12-13-22(24)35-2)17-25(31)30-16-23(36-21-11-7-6-10-20(21)30)26(32)28-15-18-8-4-3-5-9-18/h3-14,23H,15-17H2,1-2H3,(H,28,32)/t23-/m1/s1.
What are the key properties of (2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125048039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).