6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H28N4O4S — CID 53284724

IUPAC6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(N3CCN(C)CC3)cc1)O2
InChIInChI=1S/C22H28N4O4S/c1-16-4-9-20-19(14-16)26(31(3,28)29)15-21(30-20)22(27)23-17-5-7-18(8-6-17)25-12-10-24(2)11-13-25/h4-9,14,21H,10-13,15H2,1-3H3,(H,23,27)
InChIKeyVHKNZCIZCKFISI-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.91
Rot. Bonds4

About 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53284724) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53284724
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(N3CCN(C)CC3)cc1)O2
InChIInChI=1S/C22H28N4O4S/c1-16-4-9-20-19(14-16)26(31(3,28)29)15-21(30-20)22(27)23-17-5-7-18(8-6-17)25-12-10-24(2)11-13-25/h4-9,14,21H,10-13,15H2,1-3H3,(H,23,27)
InChIKeyVHKNZCIZCKFISI-UHFFFAOYSA-N
XLogP1.91
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456
(2R)-4-(benzenesulfonyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075210
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072950
(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100505828
7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
(2S)-N-(3,4-difluorophenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38095708
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925421
N-(2,6-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919210
(2S)-N-(2,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490357
6-methyl-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43922490

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53284724) is 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(N3CCN(C)CC3)cc1)O2.
What is the InChIKey of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VHKNZCIZCKFISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-16-4-9-20-19(14-16)26(31(3,28)29)15-21(30-20)22(27)23-17-5-7-18(8-6-17)25-12-10-24(2)11-13-25/h4-9,14,21H,10-13,15H2,1-3H3,(H,23,27).
What are the key properties of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53284724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).