(3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone

C18H25Cl2N3O3S — CID 131917887

IUPAC(3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1c(Cl)cc(C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C18H25Cl2N3O3S/c1-14-16(19)12-15(13-17(14)20)18(24)21-6-5-9-23(11-10-21)27(25,26)22-7-3-2-4-8-22/h12-13H,2-11H2,1H3
InChIKeyWIUVRVGHRWUAFH-UHFFFAOYSA-N
MW434.39 g/mol
LogP3.18
Rot. Bonds3

About (3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone

(3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 131917887) has the molecular formula C18H25Cl2N3O3S and a molecular weight of 434.39 g/mol. Its IUPAC name is (3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID131917887
Molecular FormulaC18H25Cl2N3O3S
Molecular Weight434.39 g/mol
Exact Mass433.10
IUPAC Name(3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1c(Cl)cc(C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C18H25Cl2N3O3S/c1-14-16(19)12-15(13-17(14)20)18(24)21-6-5-9-23(11-10-21)27(25,26)22-7-3-2-4-8-22/h12-13H,2-11H2,1H3
InChIKeyWIUVRVGHRWUAFH-UHFFFAOYSA-N
XLogP3.18
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dichloro-4-methylphenyl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95712034
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 18169368
(4-bromo-3,5-dichlorophenyl)-piperidin-1-ylmethanone
CID 50849504
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 30102573
(1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 118770208
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
(5-methyl-2H-triazol-4-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 118793458
5-(piperidine-1-carbonyl)benzene-1,3-dicarbonyl chloride
CID 156548712
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 34342853

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone (CID 131917887) is (3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone is Cc1c(Cl)cc(C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1Cl.
What is the InChIKey of (3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is WIUVRVGHRWUAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O3S/c1-14-16(19)12-15(13-17(14)20)18(24)21-6-5-9-23(11-10-21)27(25,26)22-7-3-2-4-8-22/h12-13H,2-11H2,1H3.
What are the key properties of (3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone?
(3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 434.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 131917887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).