4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane

C37H62N8O9S2 — CID 167550655

IUPAC4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane
SMILESC1CCOC1.CNS(=O)(=O)N1CCC(N)CC1.CNS(=O)(=O)N1CCC(NC(=O)OCc2ccccc2)CC1.O=C(NC1CCNCC1)OCc1ccccc1
InChIInChI=1S/C14H21N3O4S.C13H18N2O2.C6H15N3O2S.C4H8O/c1-15-22(19,20)17-9-7-13(8-10-17)16-14(18)21-11-12-5-3-2-4-6-12;16-13(15-12-6-8-14-9-7-12)17-10-11-4-2-1-3-5-11;1-8-12(10,11)9-4-2-6(7)3-5-9;1-2-4-5-3-1/h2-6,13,15H,7-11H2,1H3,(H,16,18);1-5,12,14H,6-10H2,(H,15,16);6,8H,2-5,7H2,1H3;1-4H2
InChIKeyCIYQAPMGGCFQCL-UHFFFAOYSA-N
MW827.08 g/mol
LogP2.18
Rot. Bonds10

About 4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane

4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane (PubChem CID 167550655) has the molecular formula C37H62N8O9S2 and a molecular weight of 827.08 g/mol. Its IUPAC name is 4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane.

Molecular Properties

Compound Name4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane
PubChem CID167550655
Molecular FormulaC37H62N8O9S2
Molecular Weight827.08 g/mol
Exact Mass826.41
IUPAC Name4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane
SMILESC1CCOC1.CNS(=O)(=O)N1CCC(N)CC1.CNS(=O)(=O)N1CCC(NC(=O)OCc2ccccc2)CC1.O=C(NC1CCNCC1)OCc1ccccc1
InChIInChI=1S/C14H21N3O4S.C13H18N2O2.C6H15N3O2S.C4H8O/c1-15-22(19,20)17-9-7-13(8-10-17)16-14(18)21-11-12-5-3-2-4-6-12;16-13(15-12-6-8-14-9-7-12)17-10-11-4-2-1-3-5-11;1-8-12(10,11)9-4-2-6(7)3-5-9;1-2-4-5-3-1/h2-6,13,15H,7-11H2,1H3,(H,16,18);1-5,12,14H,6-10H2,(H,15,16);6,8H,2-5,7H2,1H3;1-4H2
InChIKeyCIYQAPMGGCFQCL-UHFFFAOYSA-N
XLogP2.18
TPSA222.76 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.08
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

benzyl N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]carbamate
CID 167462983
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(1-cyclopropylsulfonylazetidin-3-yl)carbamate
CID 146024173
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-[2-(azetidin-3-yl)cyclobutyl]carbamate
CID 165350458
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
benzyl N-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]carbamate
CID 56965558

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane?
The IUPAC name of 4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane (CID 167550655) is 4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane.
What is the SMILES notation for 4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane?
The canonical SMILES for 4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane is C1CCOC1.CNS(=O)(=O)N1CCC(N)CC1.CNS(=O)(=O)N1CCC(NC(=O)OCc2ccccc2)CC1.O=C(NC1CCNCC1)OCc1ccccc1.
What is the InChIKey of 4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane?
The InChIKey is CIYQAPMGGCFQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S.C13H18N2O2.C6H15N3O2S.C4H8O/c1-15-22(19,20)17-9-7-13(8-10-17)16-14(18)21-11-12-5-3-2-4-6-12;16-13(15-12-6-8-14-9-7-12)17-10-11-4-2-1-3-5-11;1-8-12(10,11)9-4-2-6(7)3-5-9;1-2-4-5-3-1/h2-6,13,15H,7-11H2,1H3,(H,16,18);1-5,12,14H,6-10H2,(H,15,16);6,8H,2-5,7H2,1H3;1-4H2.
What are the key properties of 4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane?
4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane has a molecular weight of 827.08 g/mol, XLogP of 2.18, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane is sourced from PubChem (CID 167550655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).