N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide

C22H25N3O5S — CID 46329309

IUPACN-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1cccc(N(C)C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)c1
InChIInChI=1S/C22H25N3O5S/c1-15-5-3-7-17(11-15)24(2)22(27)16-6-4-10-25(13-16)31(28,29)18-8-9-20-19(12-18)23-21(26)14-30-20/h3,5,7-9,11-12,16H,4,6,10,13-14H2,1-2H3,(H,23,26)
InChIKeyBOEHTLOUHFEZJS-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.39
Rot. Bonds4

About N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide

N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 46329309) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID46329309
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1cccc(N(C)C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)c1
InChIInChI=1S/C22H25N3O5S/c1-15-5-3-7-17(11-15)24(2)22(27)16-6-4-10-25(13-16)31(28,29)18-8-9-20-19(12-18)23-21(26)14-30-20/h3,5,7-9,11-12,16H,4,6,10,13-14H2,1-2H3,(H,23,26)
InChIKeyBOEHTLOUHFEZJS-UHFFFAOYSA-N
XLogP2.39
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide (CID 46329309) is N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide is Cc1cccc(N(C)C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)c1.
What is the InChIKey of N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is BOEHTLOUHFEZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-15-5-3-7-17(11-15)24(2)22(27)16-6-4-10-25(13-16)31(28,29)18-8-9-20-19(12-18)23-21(26)14-30-20/h3,5,7-9,11-12,16H,4,6,10,13-14H2,1-2H3,(H,23,26).
What are the key properties of N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 46329309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).