1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide

C23H26ClN3O5S — CID 20900931

IUPAC1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C23H26ClN3O5S/c1-16(28)27-12-13-32-22-7-6-20(14-21(22)27)33(30,31)26-10-8-18(9-11-26)23(29)25-15-17-2-4-19(24)5-3-17/h2-7,14,18H,8-13,15H2,1H3,(H,25,29)
InChIKeyBIODSXHMBFPXRU-UHFFFAOYSA-N
MW492.00 g/mol
LogP2.80
Rot. Bonds5

About 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide

1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 20900931) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
PubChem CID20900931
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C23H26ClN3O5S/c1-16(28)27-12-13-32-22-7-6-20(14-21(22)27)33(30,31)26-10-8-18(9-11-26)23(29)25-15-17-2-4-19(24)5-3-17/h2-7,14,18H,8-13,15H2,1H3,(H,25,29)
InChIKeyBIODSXHMBFPXRU-UHFFFAOYSA-N
XLogP2.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 20900923
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide
CID 20900911
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 20900914
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
1-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 2668514
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
N-[(4-chlorophenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285506
1-(4-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25402530
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 2210411
1-(4-chlorophenyl)sulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
CID 55794642
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 55509738
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide (CID 20900931) is 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide is CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)cc21.
What is the InChIKey of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is BIODSXHMBFPXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-16(28)27-12-13-32-22-7-6-20(14-21(22)27)33(30,31)26-10-8-18(9-11-26)23(29)25-15-17-2-4-19(24)5-3-17/h2-7,14,18H,8-13,15H2,1H3,(H,25,29).
What are the key properties of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide?
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 20900931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).