(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride

C18H30Cl2N4O4S — CID 120800723

IUPAC(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccccc2CNC(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl
InChIInChI=1S/C18H28N4O4S.2ClH/c1-21-8-10-22(11-9-21)27(24,25)17-5-3-2-4-14(17)13-20-18(23)16-7-6-15(12-19)26-16;;/h2-5,15-16H,6-13,19H2,1H3,(H,20,23);2*1H/t15-,16+;;/m1../s1
InChIKeyJWZHIZSAISHUEP-AFMFUHLNSA-N
MW469.44 g/mol
LogP0.59
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120800723) has the molecular formula C18H30Cl2N4O4S and a molecular weight of 469.44 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120800723
Molecular FormulaC18H30Cl2N4O4S
Molecular Weight469.44 g/mol
Exact Mass468.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccccc2CNC(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl
InChIInChI=1S/C18H28N4O4S.2ClH/c1-21-8-10-22(11-9-21)27(24,25)17-5-3-2-4-14(17)13-20-18(23)16-7-6-15(12-19)26-16;;/h2-5,15-16H,6-13,19H2,1H3,(H,20,23);2*1H/t15-,16+;;/m1../s1
InChIKeyJWZHIZSAISHUEP-AFMFUHLNSA-N
XLogP0.59
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
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CID 119888627
(2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120797845
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
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CID 120786169
(2S,5R)-5-(aminomethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120797326
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134
(2S,5R)-5-(aminomethyl)-N-[(2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
CID 120798390
2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride
CID 119947260
3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
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3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride (CID 120800723) is (2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride is CN1CCN(S(=O)(=O)c2ccccc2CNC(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is JWZHIZSAISHUEP-AFMFUHLNSA-N. The full InChI is InChI=1S/C18H28N4O4S.2ClH/c1-21-8-10-22(11-9-21)27(24,25)17-5-3-2-4-14(17)13-20-18(23)16-7-6-15(12-19)26-16;;/h2-5,15-16H,6-13,19H2,1H3,(H,20,23);2*1H/t15-,16+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 469.44 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120800723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).