N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide

C20H33N3O3S — CID 119653551

IUPACN-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CC(C)(C)CN)CC2)cc1C
InChIInChI=1S/C20H33N3O3S/c1-15-6-7-18(12-16(15)2)27(25,26)23-10-8-17(9-11-23)19(24)22(5)14-20(3,4)13-21/h6-7,12,17H,8-11,13-14,21H2,1-5H3
InChIKeyWAGCSJUOZUBIBU-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.15
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide

N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide (PubChem CID 119653551) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
PubChem CID119653551
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CC(C)(C)CN)CC2)cc1C
InChIInChI=1S/C20H33N3O3S/c1-15-6-7-18(12-16(15)2)27(25,26)23-10-8-17(9-11-23)19(24)22(5)14-20(3,4)13-21/h6-7,12,17H,8-11,13-14,21H2,1-5H3
InChIKeyWAGCSJUOZUBIBU-UHFFFAOYSA-N
XLogP2.15
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide (CID 119653551) is N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CC(C)(C)CN)CC2)cc1C.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The InChIKey is WAGCSJUOZUBIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-15-6-7-18(12-16(15)2)27(25,26)23-10-8-17(9-11-23)19(24)22(5)14-20(3,4)13-21/h6-7,12,17H,8-11,13-14,21H2,1-5H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide has a molecular weight of 395.57 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 119653551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).