1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane

C21H22ClN3O2S2 — CID 166194436

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCN(Cc2cccc(-c3ccncc3)c2)CC1
InChIInChI=1S/C21H22ClN3O2S2/c22-20-5-6-21(28-20)29(26,27)25-12-2-11-24(13-14-25)16-17-3-1-4-19(15-17)18-7-9-23-10-8-18/h1,3-10,15H,2,11-14,16H2
InChIKeyNHDXUSOKGVTJCV-UHFFFAOYSA-N
MW448.01 g/mol
LogP4.36
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane

1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane (PubChem CID 166194436) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane
PubChem CID166194436
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCN(Cc2cccc(-c3ccncc3)c2)CC1
InChIInChI=1S/C21H22ClN3O2S2/c22-20-5-6-21(28-20)29(26,27)25-12-2-11-24(13-14-25)16-17-3-1-4-19(15-17)18-7-9-23-10-8-18/h1,3-10,15H,2,11-14,16H2
InChIKeyNHDXUSOKGVTJCV-UHFFFAOYSA-N
XLogP4.36
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 91800813
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
1-(5-ethylthiophen-2-yl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 113074210
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
5-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 78832778
5-chloro-4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]thiadiazole
CID 46562847
4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid
CID 119135118
(1-benzylpiperidin-3-yl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55986696
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 60502079
4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 24681499
2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 55369200
1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane
CID 4071806

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane (CID 166194436) is 1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane is O=S(=O)(c1ccc(Cl)s1)N1CCCN(Cc2cccc(-c3ccncc3)c2)CC1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane?
The InChIKey is NHDXUSOKGVTJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c22-20-5-6-21(28-20)29(26,27)25-12-2-11-24(13-14-25)16-17-3-1-4-19(15-17)18-7-9-23-10-8-18/h1,3-10,15H,2,11-14,16H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane?
1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane has a molecular weight of 448.01 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 166194436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).