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

C21H25ClN2O4S — CID 93492115

IUPAC(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccccc1Cl)O2
InChIInChI=1S/C21H25ClN2O4S/c1-21(2,3)15-9-10-18-17(11-15)24(29(4,26)27)13-19(28-18)20(25)23-12-14-7-5-6-8-16(14)22/h5-11,19H,12-13H2,1-4H3,(H,23,25)/t19-/m0/s1
InChIKeyUHUBASHVJOIAAP-IBGZPJMESA-N
MW436.96 g/mol
LogP3.48
Rot. Bonds4

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

(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93492115) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is (2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93492115
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccccc1Cl)O2
InChIInChI=1S/C21H25ClN2O4S/c1-21(2,3)15-9-10-18-17(11-15)24(29(4,26)27)13-19(28-18)20(25)23-12-14-7-5-6-8-16(14)22/h5-11,19H,12-13H2,1-4H3,(H,23,25)/t19-/m0/s1
InChIKeyUHUBASHVJOIAAP-IBGZPJMESA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
6-tert-butyl-4-methylsulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924206
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918245
(2R)-6-chloro-4-methylsulfonyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072478
(2S)-6-tert-butyl-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492024
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080252
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2S)-6-tert-butyl-N-[2-(N-methylanilino)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023108
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
(2S)-N-[(2-chlorophenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492117
N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921014
6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43926090

Frequently Asked Questions

What is the IUPAC name of (2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93492115) is (2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccccc1Cl)O2.
What is the InChIKey of (2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UHUBASHVJOIAAP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-21(2,3)15-9-10-18-17(11-15)24(29(4,26)27)13-19(28-18)20(25)23-12-14-7-5-6-8-16(14)22/h5-11,19H,12-13H2,1-4H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 436.96 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93492115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).