(2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H26N2O5S — CID 94013599

IUPAC(2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(OC[C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C21H26N2O5S/c1-14-5-8-17(9-6-14)27-13-16(3)22-21(24)20-12-23(29(4,25)26)18-11-15(2)7-10-19(18)28-20/h5-11,16,20H,12-13H2,1-4H3,(H,22,24)/t16-,20-/m0/s1
InChIKeyNHVLVKMQQYGWDC-JXFKEZNVSA-N
MW418.52 g/mol
LogP2.41
Rot. Bonds6

About (2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94013599) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94013599
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(OC[C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C21H26N2O5S/c1-14-5-8-17(9-6-14)27-13-16(3)22-21(24)20-12-23(29(4,25)26)18-11-15(2)7-10-19(18)28-20/h5-11,16,20H,12-13H2,1-4H3,(H,22,24)/t16-,20-/m0/s1
InChIKeyNHVLVKMQQYGWDC-JXFKEZNVSA-N
XLogP2.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924699
(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020979
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024595
N-[2-(4-tert-butylphenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235847
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
(2S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014006
(2S)-N-cyclopentyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490133
N-tert-butyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918481
(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94008883
(2R)-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491307
(2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490796
(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491095

Frequently Asked Questions

What is the IUPAC name of (2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94013599) is (2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(OC[C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1.
What is the InChIKey of (2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NHVLVKMQQYGWDC-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-5-8-17(9-6-14)27-13-16(3)22-21(24)20-12-23(29(4,25)26)18-11-15(2)7-10-19(18)28-20/h5-11,16,20H,12-13H2,1-4H3,(H,22,24)/t16-,20-/m0/s1.
What are the key properties of (2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94013599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).