(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H31N3O6S — CID 100797262

IUPAC(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C
InChIInChI=1S/C28H31N3O6S/c1-4-36-24-15-14-22(16-20(24)2)38(34,35)30(3)19-27(32)31-18-26(37-25-13-9-8-12-23(25)31)28(33)29-17-21-10-6-5-7-11-21/h5-16,26H,4,17-19H2,1-3H3,(H,29,33)/t26-/m0/s1
InChIKeyLGRHRZJRUQLDDQ-SANMLTNESA-N
MW537.64 g/mol
LogP3.12
Rot. Bonds9

About (2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100797262) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is (2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100797262
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C
InChIInChI=1S/C28H31N3O6S/c1-4-36-24-15-14-22(16-20(24)2)38(34,35)30(3)19-27(32)31-18-26(37-25-13-9-8-12-23(25)31)28(33)29-17-21-10-6-5-7-11-21/h5-16,26H,4,17-19H2,1-3H3,(H,29,33)/t26-/m0/s1
InChIKeyLGRHRZJRUQLDDQ-SANMLTNESA-N
XLogP3.12
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159296
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-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180014
N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239004
(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061914
(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048039
(2R)-4-[2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048220
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-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159355
(2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048071
(2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061956
N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180009

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100797262) is (2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C.
What is the InChIKey of (2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LGRHRZJRUQLDDQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-4-36-24-15-14-22(16-20(24)2)38(34,35)30(3)19-27(32)31-18-26(37-25-13-9-8-12-23(25)31)28(33)29-17-21-10-6-5-7-11-21/h5-16,26H,4,17-19H2,1-3H3,(H,29,33)/t26-/m0/s1.
What are the key properties of (2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100797262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).