tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride

C24H42ClN3O5S — CID 18352898

IUPACtert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride
SMILESCCCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C24H41N3O5S.ClH/c1-7-12-27(17-19-10-13-26(14-11-19)23(28)32-24(3,4)5)18(2)15-20-8-9-21(31-6)22(16-20)33(25,29)30;/h8-9,16,18-19H,7,10-15,17H2,1-6H3,(H2,25,29,30);1H
InChIKeyFMBVSNZITVAIJK-UHFFFAOYSA-N
MW520.14 g/mol
LogP4.05
Rot. Bonds9

About tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride

tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride (PubChem CID 18352898) has the molecular formula C24H42ClN3O5S and a molecular weight of 520.14 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride
PubChem CID18352898
Molecular FormulaC24H42ClN3O5S
Molecular Weight520.14 g/mol
Exact Mass519.25
IUPAC Nametert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride
SMILESCCCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C24H41N3O5S.ClH/c1-7-12-27(17-19-10-13-26(14-11-19)23(28)32-24(3,4)5)18(2)15-20-8-9-21(31-6)22(16-20)33(25,29)30;/h8-9,16,18-19H,7,10-15,17H2,1-6H3,(H2,25,29,30);1H
InChIKeyFMBVSNZITVAIJK-UHFFFAOYSA-N
XLogP4.05
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.14
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711
4-fluoro-N-[2-methoxy-5-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;hydrochloride
CID 18352929
4-fluoro-N-[2-methoxy-5-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide
CID 18352930
ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 18352903
5-[2-[bis[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzenesulfonamide
CID 69116507
[4-[[1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-yl-propylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 18352938
2-bromo-N-[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]acetamide
CID 15020216
tert-butyl 4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 18352986
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate
CID 58771903
N-[4-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]morpholine-4-carboxamide;hydrochloride
CID 18352743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride (CID 18352898) is tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride is CCCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl.
What is the InChIKey of tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is FMBVSNZITVAIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O5S.ClH/c1-7-12-27(17-19-10-13-26(14-11-19)23(28)32-24(3,4)5)18(2)15-20-8-9-21(31-6)22(16-20)33(25,29)30;/h8-9,16,18-19H,7,10-15,17H2,1-6H3,(H2,25,29,30);1H.
What are the key properties of tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride?
tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 520.14 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 18352898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).