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

C24H32N2O4S — CID 46774044

IUPAC6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cccc(CCCNC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1
InChIInChI=1S/C24H32N2O4S/c1-17-8-6-9-18(14-17)10-7-13-25-23(27)22-16-26(31(5,28)29)20-15-19(24(2,3)4)11-12-21(20)30-22/h6,8-9,11-12,14-15,22H,7,10,13,16H2,1-5H3,(H,25,27)
InChIKeyZTPSFCSOOFCMCG-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.57
Rot. Bonds6

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

6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46774044) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46774044
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cccc(CCCNC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1
InChIInChI=1S/C24H32N2O4S/c1-17-8-6-9-18(14-17)10-7-13-25-23(27)22-16-26(31(5,28)29)20-15-19(24(2,3)4)11-12-21(20)30-22/h6,8-9,11-12,14-15,22H,7,10,13,16H2,1-5H3,(H,25,27)
InChIKeyZTPSFCSOOFCMCG-UHFFFAOYSA-N
XLogP3.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-methyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94021238
(2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92685720
6-tert-butyl-4-methylsulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924206
(2S)-N-[3-(4-chlorophenyl)propyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020471
N-[2-(4-tert-butylphenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235847
(2R)-N-[3-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38010129
6-chloro-N-[3-(3-methoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885451
(2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023108
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492115
4-(benzenesulfonyl)-N-butyl-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096568

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46774044) is 6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1cccc(CCCNC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1.
What is the InChIKey of 6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZTPSFCSOOFCMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-17-8-6-9-18(14-17)10-7-13-25-23(27)22-16-26(31(5,28)29)20-15-19(24(2,3)4)11-12-21(20)30-22/h6,8-9,11-12,14-15,22H,7,10,13,16H2,1-5H3,(H,25,27).
What are the key properties of 6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46774044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).