(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H26N2O6S — CID 94014184

IUPAC(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H26N2O6S/c1-5-15(14-10-11-18(27-2)19(12-14)28-3)22-21(24)20-13-23(30(4,25)26)16-8-6-7-9-17(16)29-20/h6-12,15,20H,5,13H2,1-4H3,(H,22,24)/t15-,20+/m1/s1
InChIKeyKDLUBAUWZREAGI-QRWLVFNGSA-N
MW434.51 g/mol
LogP2.50
Rot. Bonds7

About (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94014184) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94014184
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H26N2O6S/c1-5-15(14-10-11-18(27-2)19(12-14)28-3)22-21(24)20-13-23(30(4,25)26)16-8-6-7-9-17(16)29-20/h6-12,15,20H,5,13H2,1-4H3,(H,22,24)/t15-,20+/m1/s1
InChIKeyKDLUBAUWZREAGI-QRWLVFNGSA-N
XLogP2.50
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014068
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38012735
(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024842
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199971
(2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100740805
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133186863
(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125058376
(2S)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020368
(2R)-N-[(2R)-butan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672343
(2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28636987
(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94008883
N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776502

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94014184) is (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KDLUBAUWZREAGI-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-5-15(14-10-11-18(27-2)19(12-14)28-3)22-21(24)20-13-23(30(4,25)26)16-8-6-7-9-17(16)29-20/h6-12,15,20H,5,13H2,1-4H3,(H,22,24)/t15-,20+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94014184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).