4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide

C22H28FN5O3S — CID 55808741

IUPAC4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCN(c2ccccn2)CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN5O3S/c23-18-5-7-20(8-6-18)32(30,31)28-13-3-12-27(16-17-28)22(29)25-19-9-14-26(15-10-19)21-4-1-2-11-24-21/h1-2,4-8,11,19H,3,9-10,12-17H2,(H,25,29)
InChIKeyRGOUCRLYGZLFIK-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.30
Rot. Bonds4

About 4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide

4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 55808741) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide
PubChem CID55808741
Molecular FormulaC22H28FN5O3S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCN(c2ccccn2)CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN5O3S/c23-18-5-7-20(8-6-18)32(30,31)28-13-3-12-27(16-17-28)22(29)25-19-9-14-26(15-10-19)21-4-1-2-11-24-21/h1-2,4-8,11,19H,3,9-10,12-17H2,(H,25,29)
InChIKeyRGOUCRLYGZLFIK-UHFFFAOYSA-N
XLogP2.30
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carboxamide
CID 27534567
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrrolidine-1-carboxamide
CID 1477706
N-cyclohexyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 35398779
2,2-difluoro-N-(1-pyridin-2-ylpiperidin-4-yl)acetamide
CID 103514862
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide
CID 78833850
N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47048730
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
1-(4-fluorophenyl)sulfonyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 55859239
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134043588
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614919

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide (CID 55808741) is 4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide is O=C(NC1CCN(c2ccccn2)CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is RGOUCRLYGZLFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c23-18-5-7-20(8-6-18)32(30,31)28-13-3-12-27(16-17-28)22(29)25-19-9-14-26(15-10-19)21-4-1-2-11-24-21/h1-2,4-8,11,19H,3,9-10,12-17H2,(H,25,29).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide?
4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55808741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).