(2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide

C20H33N5O3S — CID 98794961

IUPAC(2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCC[C@@H](CN2CCN(C)CC2)C1
InChIInChI=1S/C20H33N5O3S/c1-16(20(26)22-18-5-7-19(8-6-18)29(21,27)28)25-9-3-4-17(15-25)14-24-12-10-23(2)11-13-24/h5-8,16-17H,3-4,9-15H2,1-2H3,(H,22,26)(H2,21,27,28)/t16-,17+/m1/s1
InChIKeyZGYDRLXXCYXCSS-SJORKVTESA-N
MW423.58 g/mol
LogP0.62
Rot. Bonds6

About (2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide

(2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 98794961) has the molecular formula C20H33N5O3S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID98794961
Molecular FormulaC20H33N5O3S
Molecular Weight423.58 g/mol
Exact Mass423.23
IUPAC Name(2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCC[C@@H](CN2CCN(C)CC2)C1
InChIInChI=1S/C20H33N5O3S/c1-16(20(26)22-18-5-7-19(8-6-18)29(21,27)28)25-9-3-4-17(15-25)14-24-12-10-23(2)11-13-24/h5-8,16-17H,3-4,9-15H2,1-2H3,(H,22,26)(H2,21,27,28)/t16-,17+/m1/s1
InChIKeyZGYDRLXXCYXCSS-SJORKVTESA-N
XLogP0.62
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(methylamino)piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide;hydrochloride
CID 119918352
(3S)-1-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 51672985
N-ethyl-1-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]piperidine-3-carboxamide
CID 48938077
N-[4-(aminomethyl)phenyl]-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43590166
(2S)-2-[4-(methanesulfonamido)piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 41331851
2-(4-phenylpiperazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 42911835
3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101314
2-[3-(methylamino)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide;hydrochloride
CID 119918280
N-(4-sulfamoylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 55499702
2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 42996416
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 11939371
(2R)-N-[4-(difluoromethoxy)phenyl]-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propanamide
CID 98761137

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide (CID 98794961) is (2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCC[C@@H](CN2CCN(C)CC2)C1.
What is the InChIKey of (2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is ZGYDRLXXCYXCSS-SJORKVTESA-N. The full InChI is InChI=1S/C20H33N5O3S/c1-16(20(26)22-18-5-7-19(8-6-18)29(21,27)28)25-9-3-4-17(15-25)14-24-12-10-23(2)11-13-24/h5-8,16-17H,3-4,9-15H2,1-2H3,(H,22,26)(H2,21,27,28)/t16-,17+/m1/s1.
What are the key properties of (2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
(2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 423.58 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 98794961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).