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

C13H17ClN2O3S2 — CID 110797097

IUPAC[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H17ClN2O3S2/c14-11-4-5-12(20-11)21(18,19)16-7-1-6-15(8-9-16)13(17)10-2-3-10/h4-5,10H,1-3,6-9H2
InChIKeyMEUQEVBEZTUVSK-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.03
Rot. Bonds3

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

[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 110797097) has the molecular formula C13H17ClN2O3S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is [4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID110797097
Molecular FormulaC13H17ClN2O3S2
Molecular Weight348.88 g/mol
Exact Mass348.04
IUPAC Name[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H17ClN2O3S2/c14-11-4-5-12(20-11)21(18,19)16-7-1-6-15(8-9-16)13(17)10-2-3-10/h4-5,10H,1-3,6-9H2
InChIKeyMEUQEVBEZTUVSK-UHFFFAOYSA-N
XLogP2.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31137350
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119685119
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
(1-benzylpiperidin-3-yl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55986696
(2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 119313429
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-propylpiperidin-2-yl)methanone
CID 55986695
(1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98337222
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 16801813
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]ethanone
CID 63846418
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 18078359

Frequently Asked Questions

What is the IUPAC name of [4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 110797097) is [4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of [4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is MEUQEVBEZTUVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S2/c14-11-4-5-12(20-11)21(18,19)16-7-1-6-15(8-9-16)13(17)10-2-3-10/h4-5,10H,1-3,6-9H2.
What are the key properties of [4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 348.88 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 110797097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).