4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid

C13H19ClN2O4S2 — CID 119135118

IUPAC4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H19ClN2O4S2/c14-11-4-5-13(21-11)22(19,20)16-8-2-7-15(9-10-16)6-1-3-12(17)18/h4-5H,1-3,6-10H2,(H,17,18)
InChIKeyGOMWAAZWAOJDTD-UHFFFAOYSA-N
MW366.89 g/mol
LogP1.96
Rot. Bonds6

About 4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid

4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid (PubChem CID 119135118) has the molecular formula C13H19ClN2O4S2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid
PubChem CID119135118
Molecular FormulaC13H19ClN2O4S2
Molecular Weight366.89 g/mol
Exact Mass366.05
IUPAC Name4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H19ClN2O4S2/c14-11-4-5-13(21-11)22(19,20)16-8-2-7-15(9-10-16)6-1-3-12(17)18/h4-5H,1-3,6-10H2,(H,17,18)
InChIKeyGOMWAAZWAOJDTD-UHFFFAOYSA-N
XLogP1.96
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]propyl]morpholine
CID 60575695
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62215968
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
N-(4-chlorophenyl)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 60501808
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 53118995
(1S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248163
(1R)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248165
1-(5-chlorothiophen-2-yl)sulfonyl-4-[2-(cyclohexen-1-yl)ethyl]piperazine
CID 113073206
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 45029631
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112801006
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 53031704

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid?
The IUPAC name of 4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid (CID 119135118) is 4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid is O=C(O)CCCN1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid?
The InChIKey is GOMWAAZWAOJDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S2/c14-11-4-5-13(21-11)22(19,20)16-8-2-7-15(9-10-16)6-1-3-12(17)18/h4-5H,1-3,6-10H2,(H,17,18).
What are the key properties of 4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid?
4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid has a molecular weight of 366.89 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]butanoic acid is sourced from PubChem (CID 119135118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).