1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride

C19H30ClN3O3S — CID 119415431

IUPAC1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N2CCCNCC2)c(C)c1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-14-12-15(2)18(16(3)13-14)26(24,25)22-10-4-6-17(22)19(23)21-9-5-7-20-8-11-21;/h12-13,17,20H,4-11H2,1-3H3;1H
InChIKeyAABPKAKMANURSI-UHFFFAOYSA-N
MW415.99 g/mol
LogP2.01
Rot. Bonds3

About 1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride

1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride (PubChem CID 119415431) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
PubChem CID119415431
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC Name1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N2CCCNCC2)c(C)c1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-14-12-15(2)18(16(3)13-14)26(24,25)22-10-4-6-17(22)19(23)21-9-5-7-20-8-11-21;/h12-13,17,20H,4-11H2,1-3H3;1H
InChIKeyAABPKAKMANURSI-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119489304
N-cyclopropyl-2-oxo-2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]acetamide
CID 55800250
[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 55971446
[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285973
1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119415387
[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 112810098
(3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 56580875
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27658984
2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
CID 119171222
N-(4-aminocyclohexyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119475729
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 119418612

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride (CID 119415431) is 1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride is Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N2CCCNCC2)c(C)c1.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
The InChIKey is AABPKAKMANURSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.ClH/c1-14-12-15(2)18(16(3)13-14)26(24,25)22-10-4-6-17(22)19(23)21-9-5-7-20-8-11-21;/h12-13,17,20H,4-11H2,1-3H3;1H.
What are the key properties of 1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 2.01, 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-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119415431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).