methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate

C15H22N3O5S+ — CID 8692674

IUPACmethyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H21N3O5S/c1-12(14(19)16-15(20)23-2)17-8-10-18(11-9-17)24(21,22)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,16,19,20)/p+1/t12-/m0/s1
InChIKeyPZCFTVCBVOTSHU-LBPRGKRZSA-O
MW356.42 g/mol
LogP-1.15
Rot. Bonds4

About methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate

methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate (PubChem CID 8692674) has the molecular formula C15H22N3O5S+ and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
PubChem CID8692674
Molecular FormulaC15H22N3O5S+
Molecular Weight356.42 g/mol
Exact Mass356.13
IUPAC Namemethyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H21N3O5S/c1-12(14(19)16-15(20)23-2)17-8-10-18(11-9-17)24(21,22)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,16,19,20)/p+1/t12-/m0/s1
InChIKeyPZCFTVCBVOTSHU-LBPRGKRZSA-O
XLogP-1.15
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9493902
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8004143
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8743325
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
CID 9249678
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8743302
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8966358
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493976

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate (CID 8692674) is methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate is COC(=O)NC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate?
The InChIKey is PZCFTVCBVOTSHU-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H21N3O5S/c1-12(14(19)16-15(20)23-2)17-8-10-18(11-9-17)24(21,22)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,16,19,20)/p+1/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate?
methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate has a molecular weight of 356.42 g/mol, XLogP of -1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate is sourced from PubChem (CID 8692674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).