4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide

C18H28ClN3O4S2 — CID 55809091

IUPAC4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide
SMILESCC1CCCCC1OCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H28ClN3O4S2/c1-14-4-2-3-5-15(14)26-13-8-20-18(23)21-9-11-22(12-10-21)28(24,25)17-7-6-16(19)27-17/h6-7,14-15H,2-5,8-13H2,1H3,(H,20,23)
InChIKeyMELPPMQWSJMSJE-UHFFFAOYSA-N
MW450.03 g/mol
LogP3.01
Rot. Bonds6

About 4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide

4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide (PubChem CID 55809091) has the molecular formula C18H28ClN3O4S2 and a molecular weight of 450.03 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide
PubChem CID55809091
Molecular FormulaC18H28ClN3O4S2
Molecular Weight450.03 g/mol
Exact Mass449.12
IUPAC Name4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide
SMILESCC1CCCCC1OCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H28ClN3O4S2/c1-14-4-2-3-5-15(14)26-13-8-20-18(23)21-9-11-22(12-10-21)28(24,25)17-7-6-16(19)27-17/h6-7,14-15H,2-5,8-13H2,1H3,(H,20,23)
InChIKeyMELPPMQWSJMSJE-UHFFFAOYSA-N
XLogP3.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.03
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 94031283
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657660
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657662
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide
CID 96555189
4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27534697
N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 95573046
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 55353568
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9304497
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]ethanone
CID 63846418
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-propylpiperidin-2-yl)methanone
CID 55986695

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide (CID 55809091) is 4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide is CC1CCCCC1OCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide?
The InChIKey is MELPPMQWSJMSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O4S2/c1-14-4-2-3-5-15(14)26-13-8-20-18(23)21-9-11-22(12-10-21)28(24,25)17-7-6-16(19)27-17/h6-7,14-15H,2-5,8-13H2,1H3,(H,20,23).
What are the key properties of 4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide?
4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide has a molecular weight of 450.03 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide is sourced from PubChem (CID 55809091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).