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

C20H33N4O4S+ — CID 8819321

IUPACN-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
SMILESCC(C)NC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H32N4O4S/c1-15(2)17-5-7-18(8-6-17)29(27,28)24-11-9-23(10-12-24)14-20(26)21-13-19(25)22-16(3)4/h5-8,15-16H,9-14H2,1-4H3,(H,21,26)(H,22,25)/p+1
InChIKeyRDMNVQXLQVJEKE-UHFFFAOYSA-O
MW425.58 g/mol
LogP-0.66
Rot. Bonds8

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

N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide (PubChem CID 8819321) has the molecular formula C20H33N4O4S+ and a molecular weight of 425.58 g/mol. Its IUPAC name is N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
PubChem CID8819321
Molecular FormulaC20H33N4O4S+
Molecular Weight425.58 g/mol
Exact Mass425.22
IUPAC NameN-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
SMILESCC(C)NC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H32N4O4S/c1-15(2)17-5-7-18(8-6-17)29(27,28)24-11-9-23(10-12-24)14-20(26)21-13-19(25)22-16(3)4/h5-8,15-16H,9-14H2,1-4H3,(H,21,26)(H,22,25)/p+1
InChIKeyRDMNVQXLQVJEKE-UHFFFAOYSA-O
XLogP-0.66
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 8687988
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8796884
N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8796985
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4244464
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8819246
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
2-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9301375
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6867315
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide?
The IUPAC name of N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide (CID 8819321) is N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide.
What is the SMILES notation for N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide?
The canonical SMILES for N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide is CC(C)NC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide?
The InChIKey is RDMNVQXLQVJEKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N4O4S/c1-15(2)17-5-7-18(8-6-17)29(27,28)24-11-9-23(10-12-24)14-20(26)21-13-19(25)22-16(3)4/h5-8,15-16H,9-14H2,1-4H3,(H,21,26)(H,22,25)/p+1.
What are the key properties of N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide?
N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide has a molecular weight of 425.58 g/mol, XLogP of -0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide is sourced from PubChem (CID 8819321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).