N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C19H29N4O4S+ — CID 8796985

IUPACN-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)NC3CC3)CC2)cc1
InChIInChI=1S/C19H28N4O4S/c1-14(2)15-3-7-17(8-4-15)28(26,27)23-11-9-22(10-12-23)13-18(24)21-19(25)20-16-5-6-16/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3,(H2,20,21,24,25)/p+1
InChIKeySLZUIIGCRSGISL-UHFFFAOYSA-O
MW409.53 g/mol
LogP-0.31
Rot. Bonds6

About N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8796985) has the molecular formula C19H29N4O4S+ and a molecular weight of 409.53 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8796985
Molecular FormulaC19H29N4O4S+
Molecular Weight409.53 g/mol
Exact Mass409.19
IUPAC NameN-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)NC3CC3)CC2)cc1
InChIInChI=1S/C19H28N4O4S/c1-14(2)15-3-7-17(8-4-15)28(26,27)23-11-9-22(10-12-23)13-18(24)21-19(25)20-16-5-6-16/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3,(H2,20,21,24,25)/p+1
InChIKeySLZUIIGCRSGISL-UHFFFAOYSA-O
XLogP-0.31
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopropyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8559438
N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8819321
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8796884
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8514498
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
N-cyclohexyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7910326
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443333
N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8819246
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylacetamide
CID 7205951
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4244464

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8796985) is N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CC(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)NC3CC3)CC2)cc1.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is SLZUIIGCRSGISL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N4O4S/c1-14(2)15-3-7-17(8-4-15)28(26,27)23-11-9-22(10-12-23)13-18(24)21-19(25)20-16-5-6-16/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3,(H2,20,21,24,25)/p+1.
What are the key properties of N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 409.53 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8796985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).