N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C19H31N4O4S+ — CID 8742721

IUPACN-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)NCCC(C)C)CC2)cc1
InChIInChI=1S/C19H30N4O4S/c1-15(2)8-9-20-19(25)21-18(24)14-22-10-12-23(13-11-22)28(26,27)17-6-4-16(3)5-7-17/h4-7,15H,8-14H2,1-3H3,(H2,20,21,24,25)/p+1
InChIKeyGSBCMMSHAVWKFB-UHFFFAOYSA-O
MW411.55 g/mol
LogP-0.24
Rot. Bonds7

About N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8742721) has the molecular formula C19H31N4O4S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8742721
Molecular FormulaC19H31N4O4S+
Molecular Weight411.55 g/mol
Exact Mass411.21
IUPAC NameN-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)NCCC(C)C)CC2)cc1
InChIInChI=1S/C19H30N4O4S/c1-15(2)8-9-20-19(25)21-18(24)14-22-10-12-23(13-11-22)28(26,27)17-6-4-16(3)5-7-17/h4-7,15H,8-14H2,1-3H3,(H2,20,21,24,25)/p+1
InChIKeyGSBCMMSHAVWKFB-UHFFFAOYSA-O
XLogP-0.24
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443914
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 8758035
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8746800
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8747980
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692184
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 9257896
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 8746758

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8742721) is N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)NCCC(C)C)CC2)cc1.
What is the InChIKey of N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is GSBCMMSHAVWKFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N4O4S/c1-15(2)8-9-20-19(25)21-18(24)14-22-10-12-23(13-11-22)28(26,27)17-6-4-16(3)5-7-17/h4-7,15H,8-14H2,1-3H3,(H2,20,21,24,25)/p+1.
What are the key properties of N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 411.55 g/mol, XLogP of -0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8742721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).