(2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H34N2O5S — CID 100740805

IUPAC(2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(OC)c(C)c1
InChIInChI=1S/C25H34N2O5S/c1-8-19(17-9-11-21(31-6)16(2)13-17)26-24(28)23-15-27(33(7,29)30)20-14-18(25(3,4)5)10-12-22(20)32-23/h9-14,19,23H,8,15H2,1-7H3,(H,26,28)/t19-,23-/m0/s1
InChIKeyZWGHWVRECKXRGB-CVDCTZTESA-N
MW474.62 g/mol
LogP4.10
Rot. Bonds6

About (2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100740805) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is (2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100740805
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name(2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(OC)c(C)c1
InChIInChI=1S/C25H34N2O5S/c1-8-19(17-9-11-21(31-6)16(2)13-17)26-24(28)23-15-27(33(7,29)30)20-14-18(25(3,4)5)10-12-22(20)32-23/h9-14,19,23H,8,15H2,1-7H3,(H,26,28)/t19-,23-/m0/s1
InChIKeyZWGHWVRECKXRGB-CVDCTZTESA-N
XLogP4.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125054789
(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014184
(2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057149
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014068
(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048868
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199971
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
6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133217319
(2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080799
(2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100747538
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407

Frequently Asked Questions

What is the IUPAC name of (2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100740805) is (2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(OC)c(C)c1.
What is the InChIKey of (2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZWGHWVRECKXRGB-CVDCTZTESA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-8-19(17-9-11-21(31-6)16(2)13-17)26-24(28)23-15-27(33(7,29)30)20-14-18(25(3,4)5)10-12-22(20)32-23/h9-14,19,23H,8,15H2,1-7H3,(H,26,28)/t19-,23-/m0/s1.
What are the key properties of (2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 474.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100740805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).