N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide

C20H22N4O6S — CID 34310298

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1
InChIInChI=1S/C20H22N4O6S/c1-12-3-6-15(7-4-12)31(28,29)22-11-18(25)21-10-19(26)23-14-5-8-17-16(9-14)24-20(27)13(2)30-17/h3-9,13,22H,10-11H2,1-2H3,(H,21,25)(H,23,26)(H,24,27)/t13-/m0/s1
InChIKeyIUYZHCDEHWMRDQ-ZDUSSCGKSA-N
MW446.49 g/mol
LogP0.75
Rot. Bonds7

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide (PubChem CID 34310298) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
PubChem CID34310298
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1
InChIInChI=1S/C20H22N4O6S/c1-12-3-6-15(7-4-12)31(28,29)22-11-18(25)21-10-19(26)23-14-5-8-17-16(9-14)24-20(27)13(2)30-17/h3-9,13,22H,10-11H2,1-2H3,(H,21,25)(H,23,26)(H,24,27)/t13-/m0/s1
InChIKeyIUYZHCDEHWMRDQ-ZDUSSCGKSA-N
XLogP0.75
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide with MolForge

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Related Compounds

3,5-dimethyl-N-[2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]benzamide
CID 26002088
N-[2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 9145419
N-(3,4-dimethylphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 9039784
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067
4-fluoro-N-[2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxoethyl]benzamide
CID 46674146
N-[2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 18126600
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-[2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 9145472
N-(3,4-dichlorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 34735877
3-(4-fluorophenyl)sulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9145505
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)acetamide
CID 79284913

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide (CID 34310298) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide?
The InChIKey is IUYZHCDEHWMRDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-12-3-6-15(7-4-12)31(28,29)22-11-18(25)21-10-19(26)23-14-5-8-17-16(9-14)24-20(27)13(2)30-17/h3-9,13,22H,10-11H2,1-2H3,(H,21,25)(H,23,26)(H,24,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide has a molecular weight of 446.49 g/mol, XLogP of 0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide is sourced from PubChem (CID 34310298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).