(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide

C20H30N3O3S+ — CID 8556538

IUPAC(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC1CC1)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C20H29N3O3S/c1-15(20(24)21-18-7-8-18)22-10-12-23(13-11-22)27(25,26)19-9-6-16-4-2-3-5-17(16)14-19/h6,9,14-15,18H,2-5,7-8,10-13H2,1H3,(H,21,24)/p+1/t15-/m0/s1
InChIKeyDQGZEOWOIKMCPQ-HNNXBMFYSA-O
MW392.55 g/mol
LogP0.12
Rot. Bonds5

About (2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 8556538) has the molecular formula C20H30N3O3S+ and a molecular weight of 392.55 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
PubChem CID8556538
Molecular FormulaC20H30N3O3S+
Molecular Weight392.55 g/mol
Exact Mass392.20
IUPAC Name(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC1CC1)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C20H29N3O3S/c1-15(20(24)21-18-7-8-18)22-10-12-23(13-11-22)27(25,26)19-9-6-16-4-2-3-5-17(16)14-19/h6,9,14-15,18H,2-5,7-8,10-13H2,1H3,(H,21,24)/p+1/t15-/m0/s1
InChIKeyDQGZEOWOIKMCPQ-HNNXBMFYSA-O
XLogP0.12
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 9257890
(2R)-N-cyclopropyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8559438
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710753
(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710855
N-(cyclopentylcarbamoyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide
CID 46650122
(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8514498
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8599780
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
CID 9337827
N-cyclopropyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbothioamide
CID 8813036
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9257905
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9257910

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide (CID 8556538) is (2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NC1CC1)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of (2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is DQGZEOWOIKMCPQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H29N3O3S/c1-15(20(24)21-18-7-8-18)22-10-12-23(13-11-22)27(25,26)19-9-6-16-4-2-3-5-17(16)14-19/h6,9,14-15,18H,2-5,7-8,10-13H2,1H3,(H,21,24)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 392.55 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8556538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).