(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide

C18H29N4O4S+ — CID 8692700

IUPAC(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H28N4O4S/c1-3-9-19-18(24)15(2)20-17(23)14-21-10-12-22(13-11-21)27(25,26)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,19,24)(H,20,23)/p+1/t15-/m1/s1
InChIKeyNQLULSJTKIDUPN-OAHLLOKOSA-O
MW397.52 g/mol
LogP-1.39
Rot. Bonds8

About (2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide

(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide (PubChem CID 8692700) has the molecular formula C18H29N4O4S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
PubChem CID8692700
Molecular FormulaC18H29N4O4S+
Molecular Weight397.52 g/mol
Exact Mass397.19
IUPAC Name(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H28N4O4S/c1-3-9-19-18(24)15(2)20-17(23)14-21-10-12-22(13-11-21)27(25,26)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,19,24)(H,20,23)/p+1/t15-/m1/s1
InChIKeyNQLULSJTKIDUPN-OAHLLOKOSA-O
XLogP-1.39
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
4-(benzenesulfonyl)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]piperazine-1-carboxamide
CID 41355719
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8743501
(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide
CID 8754290
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8692672
(2S)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-ethylpropanamide
CID 8597347
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8733150
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide (CID 8692700) is (2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide?
The InChIKey is NQLULSJTKIDUPN-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H28N4O4S/c1-3-9-19-18(24)15(2)20-17(23)14-21-10-12-22(13-11-21)27(25,26)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,19,24)(H,20,23)/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide?
(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide has a molecular weight of 397.52 g/mol, XLogP of -1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 8692700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).