1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride

C19H30ClN3O3S — CID 119415387

IUPAC1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCNCC3)CC2)c(C)c1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-15-4-5-18(16(2)14-15)26(24,25)22-11-6-17(7-12-22)19(23)21-10-3-8-20-9-13-21;/h4-5,14,17,20H,3,6-13H2,1-2H3;1H
InChIKeyKGSZMEVWOKZXAQ-UHFFFAOYSA-N
MW415.99 g/mol
LogP1.95
Rot. Bonds3

About 1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride

1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 119415387) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
PubChem CID119415387
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC Name1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCNCC3)CC2)c(C)c1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-15-4-5-18(16(2)14-15)26(24,25)22-11-6-17(7-12-22)19(23)21-10-3-8-20-9-13-21;/h4-5,14,17,20H,3,6-13H2,1-2H3;1H
InChIKeyKGSZMEVWOKZXAQ-UHFFFAOYSA-N
XLogP1.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119410392
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401627
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032176
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38992038
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 55551293
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
N-cyclopropyl-2-[4-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 55389831
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119467160
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27658984
8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 56581640

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride (CID 119415387) is 1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCNCC3)CC2)c(C)c1.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is KGSZMEVWOKZXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.ClH/c1-15-4-5-18(16(2)14-15)26(24,25)22-11-6-17(7-12-22)19(23)21-10-3-8-20-9-13-21;/h4-5,14,17,20H,3,6-13H2,1-2H3;1H.
What are the key properties of 1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119415387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).