(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H34N2O6S — CID 100508208

IUPAC(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1
InChIInChI=1S/C29H34N2O6S/c1-19(23-17-21(35-5)13-15-25(23)36-6)30-28(32)27-18-31(38(33,34)22-10-8-7-9-11-22)24-16-20(29(2,3)4)12-14-26(24)37-27/h7-17,19,27H,18H2,1-6H3,(H,30,32)/t19-,27-/m0/s1
InChIKeyNHSUNCRFWODCIJ-PPHZAIPVSA-N
MW538.67 g/mol
LogP4.84
Rot. Bonds7

About (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100508208) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100508208
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Name(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1
InChIInChI=1S/C29H34N2O6S/c1-19(23-17-21(35-5)13-15-25(23)36-6)30-28(32)27-18-31(38(33,34)22-10-8-7-9-11-22)24-16-20(29(2,3)4)12-14-26(24)37-27/h7-17,19,27H,18H2,1-6H3,(H,30,32)/t19-,27-/m0/s1
InChIKeyNHSUNCRFWODCIJ-PPHZAIPVSA-N
XLogP4.84
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057187
6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220194
(2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125053706
(2R)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125060769
4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133160910
(2S)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100659668
(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074079
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080730
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080731
4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096544
(2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078174
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100508208) is (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)c1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NHSUNCRFWODCIJ-PPHZAIPVSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-19(23-17-21(35-5)13-15-25(23)36-6)30-28(32)27-18-31(38(33,34)22-10-8-7-9-11-22)24-16-20(29(2,3)4)12-14-26(24)37-27/h7-17,19,27H,18H2,1-6H3,(H,30,32)/t19-,27-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100508208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).