(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C20H33N4O4S+ — CID 9493670

IUPAC(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)NC(=O)NC(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H32N4O4S/c1-14-7-8-17(13-15(14)2)29(27,28)24-11-9-23(10-12-24)16(3)18(25)21-19(26)22-20(4,5)6/h7-8,13,16H,9-12H2,1-6H3,(H2,21,22,25,26)/p+1/t16-/m0/s1
InChIKeyHWWFEERIGGHURS-INIZCTEOSA-O
MW425.58 g/mol
LogP0.21
Rot. Bonds4

About (2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 9493670) has the molecular formula C20H33N4O4S+ and a molecular weight of 425.58 g/mol. Its IUPAC name is (2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID9493670
Molecular FormulaC20H33N4O4S+
Molecular Weight425.58 g/mol
Exact Mass425.22
IUPAC Name(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)NC(=O)NC(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H32N4O4S/c1-14-7-8-17(13-15(14)2)29(27,28)24-11-9-23(10-12-24)16(3)18(25)21-19(26)22-20(4,5)6/h7-8,13,16H,9-12H2,1-6H3,(H2,21,22,25,26)/p+1/t16-/m0/s1
InChIKeyHWWFEERIGGHURS-INIZCTEOSA-O
XLogP0.21
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181
(2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9493856
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493647
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493650
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9349031
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55422267
methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate
CID 8691372
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8966358
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8758076
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249446
N-(tert-butylcarbamoyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 9493670) is (2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is Cc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)NC(=O)NC(C)(C)C)CC2)cc1C.
What is the InChIKey of (2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is HWWFEERIGGHURS-INIZCTEOSA-O. The full InChI is InChI=1S/C20H32N4O4S/c1-14-7-8-17(13-15(14)2)29(27,28)24-11-9-23(10-12-24)16(3)18(25)21-19(26)22-20(4,5)6/h7-8,13,16H,9-12H2,1-6H3,(H2,21,22,25,26)/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 425.58 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9493670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).