2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide

C14H22ClN4O4S2+ — CID 9304360

IUPAC2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C14H21ClN4O4S2/c1-10(2)16-14(21)17-12(20)9-18-5-7-19(8-6-18)25(22,23)13-4-3-11(15)24-13/h3-4,10H,5-9H2,1-2H3,(H2,16,17,20,21)/p+1
InChIKeyKYDIHTUZDUEKFS-UHFFFAOYSA-O
MW409.94 g/mol
LogP-0.48
Rot. Bonds5

About 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 9304360) has the molecular formula C14H22ClN4O4S2+ and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID9304360
Molecular FormulaC14H22ClN4O4S2+
Molecular Weight409.94 g/mol
Exact Mass409.08
IUPAC Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C14H21ClN4O4S2/c1-10(2)16-14(21)17-12(20)9-18-5-7-19(8-6-18)25(22,23)13-4-3-11(15)24-13/h3-4,10H,5-9H2,1-2H3,(H2,16,17,20,21)/p+1
InChIKeyKYDIHTUZDUEKFS-UHFFFAOYSA-O
XLogP-0.48
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
CID 9304373
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9304497
1-(5-chlorothiophen-2-yl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 113002500
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 9304405
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 9304431
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8757908
(2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 9304383
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8528487
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8819321

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide (CID 9304360) is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is KYDIHTUZDUEKFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21ClN4O4S2/c1-10(2)16-14(21)17-12(20)9-18-5-7-19(8-6-18)25(22,23)13-4-3-11(15)24-13/h3-4,10H,5-9H2,1-2H3,(H2,16,17,20,21)/p+1.
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 409.94 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 9304360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).