(2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H31N3O4S — CID 94023108

IUPAC(2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-23(2,3)17-11-12-20-19(15-17)26(31(5,28)29)16-21(30-20)22(27)24-13-14-25(4)18-9-7-6-8-10-18/h6-12,15,21H,13-14,16H2,1-5H3,(H,24,27)/t21-/m0/s1
InChIKeyHDHZHXNAUPDOAV-NRFANRHFSA-N
MW445.59 g/mol
LogP2.76
Rot. Bonds6

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

(2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94023108) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94023108
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-23(2,3)17-11-12-20-19(15-17)26(31(5,28)29)16-21(30-20)22(27)24-13-14-25(4)18-9-7-6-8-10-18/h6-12,15,21H,13-14,16H2,1-5H3,(H,24,27)/t21-/m0/s1
InChIKeyHDHZHXNAUPDOAV-NRFANRHFSA-N
XLogP2.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-tert-butyl-4-methylsulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924206
(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492115
6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46774044
4-(benzenesulfonyl)-N-butyl-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096568
6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250684
4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096571
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
N-(4-acetamidophenyl)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924277
(2S)-6-tert-butyl-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492024
6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919293
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080197
N-[2-(4-tert-butylphenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235847

Frequently Asked Questions

What is the IUPAC name of (2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94023108) is (2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccccc1.
What is the InChIKey of (2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HDHZHXNAUPDOAV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-23(2,3)17-11-12-20-19(15-17)26(31(5,28)29)16-21(30-20)22(27)24-13-14-25(4)18-9-7-6-8-10-18/h6-12,15,21H,13-14,16H2,1-5H3,(H,24,27)/t21-/m0/s1.
What are the key properties of (2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 2.76, 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-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94023108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).