N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H29N3O4S — CID 133184690

IUPACN-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)C2CN(S(C)(=O)=O)c3ccc(C)cc3O2)cc1
InChIInChI=1S/C22H29N3O4S/c1-5-24(6-2)18-10-8-17(9-11-18)14-23-22(26)21-15-25(30(4,27)28)19-12-7-16(3)13-20(19)29-21/h7-13,21H,5-6,14-15H2,1-4H3,(H,23,26)
InChIKeyOUHXZIWDKFYHRA-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.68
Rot. Bonds7

About N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133184690) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133184690
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)C2CN(S(C)(=O)=O)c3ccc(C)cc3O2)cc1
InChIInChI=1S/C22H29N3O4S/c1-5-24(6-2)18-10-8-17(9-11-18)14-23-22(26)21-15-25(30(4,27)28)19-12-7-16(3)13-20(19)29-21/h7-13,21H,5-6,14-15H2,1-4H3,(H,23,26)
InChIKeyOUHXZIWDKFYHRA-UHFFFAOYSA-N
XLogP2.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
(2S)-N-[(4-fluorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023950
7-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190318
(2R)-N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023947
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166101
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
7-methyl-N-[(4-methylphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098396
N-[(2,5-diethylphenyl)methyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133161801
(2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100747134
7-methyl-4-(4-methylphenyl)sulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133206013
(2S)-N-[(2,5-diethylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692587

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133184690) is N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCN(CC)c1ccc(CNC(=O)C2CN(S(C)(=O)=O)c3ccc(C)cc3O2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OUHXZIWDKFYHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-5-24(6-2)18-10-8-17(9-11-18)14-23-22(26)21-15-25(30(4,27)28)19-12-7-16(3)13-20(19)29-21/h7-13,21H,5-6,14-15H2,1-4H3,(H,23,26).
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133184690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).