1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

C14H23Cl2N3O3S2 — CID 119766137

IUPAC1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1.Cl
InChIInChI=1S/C14H22ClN3O3S2.ClH/c1-11(10-16-2)14(19)17-6-3-7-18(9-8-17)23(20,21)13-5-4-12(15)22-13;/h4-5,11,16H,3,6-10H2,1-2H3;1H
InChIKeyBTJQFMZYNGQLRS-UHFFFAOYSA-N
MW416.40 g/mol
LogP1.90
Rot. Bonds5

About 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (PubChem CID 119766137) has the molecular formula C14H23Cl2N3O3S2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
PubChem CID119766137
Molecular FormulaC14H23Cl2N3O3S2
Molecular Weight416.40 g/mol
Exact Mass415.06
IUPAC Name1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1.Cl
InChIInChI=1S/C14H22ClN3O3S2.ClH/c1-11(10-16-2)14(19)17-6-3-7-18(9-8-17)23(20,21)13-5-4-12(15)22-13;/h4-5,11,16H,3,6-10H2,1-2H3;1H
InChIKeyBTJQFMZYNGQLRS-UHFFFAOYSA-N
XLogP1.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 119313429
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119678843
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119762418
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705093
N-[(2S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
CID 55937183
1-(5-chlorothiophen-2-yl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 113002500
2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738900
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 112796511
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119838984

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (CID 119766137) is 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is CNCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1.Cl.
What is the InChIKey of 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The InChIKey is BTJQFMZYNGQLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3S2.ClH/c1-11(10-16-2)14(19)17-6-3-7-18(9-8-17)23(20,21)13-5-4-12(15)22-13;/h4-5,11,16H,3,6-10H2,1-2H3;1H.
What are the key properties of 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride has a molecular weight of 416.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 119766137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).