[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C24H29F2N3O4S — CID 55917517

IUPAC[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)CC2)cc1
InChIInChI=1S/C24H29F2N3O4S/c1-33-20-5-3-19(4-6-20)27-11-2-12-28(16-15-27)24(30)18-9-13-29(14-10-18)34(31,32)21-7-8-22(25)23(26)17-21/h3-8,17-18H,2,9-16H2,1H3
InChIKeyNGOVLEDZEYCUDG-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.11
Rot. Bonds5

About [1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55917517) has the molecular formula C24H29F2N3O4S and a molecular weight of 493.58 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID55917517
Molecular FormulaC24H29F2N3O4S
Molecular Weight493.58 g/mol
Exact Mass493.18
IUPAC Name[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)CC2)cc1
InChIInChI=1S/C24H29F2N3O4S/c1-33-20-5-3-19(4-6-20)27-11-2-12-28(16-15-27)24(30)18-9-13-29(14-10-18)34(31,32)21-7-8-22(25)23(26)17-21/h3-8,17-18H,2,9-16H2,1H3
InChIKeyNGOVLEDZEYCUDG-UHFFFAOYSA-N
XLogP3.11
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918263
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 126392197
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 52724337
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918037
3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 3000004
ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 1075480
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 100684966
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55917517) is [1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)CC2)cc1.
What is the InChIKey of [1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NGOVLEDZEYCUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O4S/c1-33-20-5-3-19(4-6-20)27-11-2-12-28(16-15-27)24(30)18-9-13-29(14-10-18)34(31,32)21-7-8-22(25)23(26)17-21/h3-8,17-18H,2,9-16H2,1H3.
What are the key properties of [1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 493.58 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55917517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).