(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H31N3O4S — CID 100505828

IUPAC(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(N3CCCC3)cc1)O2
InChIInChI=1S/C24H31N3O4S/c1-24(2,3)17-7-12-21-20(15-17)27(32(4,29)30)16-22(31-21)23(28)25-18-8-10-19(11-9-18)26-13-5-6-14-26/h7-12,15,22H,5-6,13-14,16H2,1-4H3,(H,25,28)/t22-/m0/s1
InChIKeyGGIPMCGNMDVQAA-QFIPXVFZSA-N
MW457.60 g/mol
LogP3.75
Rot. Bonds4

About (2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100505828) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100505828
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(N3CCCC3)cc1)O2
InChIInChI=1S/C24H31N3O4S/c1-24(2,3)17-7-12-21-20(15-17)27(32(4,29)30)16-22(31-21)23(28)25-18-8-10-19(11-9-18)26-13-5-6-14-26/h7-12,15,22H,5-6,13-14,16H2,1-4H3,(H,25,28)/t22-/m0/s1
InChIKeyGGIPMCGNMDVQAA-QFIPXVFZSA-N
XLogP3.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-methyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072418
(2S)-6-methyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100505795
N-(4-acetamidophenyl)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924277
methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43920312
6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919293
6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923196
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53284724
(2S)-6-tert-butyl-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492024
methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 38105890
(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075210
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
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-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100505828) is (2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(N3CCCC3)cc1)O2.
What is the InChIKey of (2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GGIPMCGNMDVQAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-24(2,3)17-7-12-21-20(15-17)27(32(4,29)30)16-22(31-21)23(28)25-18-8-10-19(11-9-18)26-13-5-6-14-26/h7-12,15,22H,5-6,13-14,16H2,1-4H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100505828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).