N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C23H30N2O5S — CID 1077690

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C23H30N2O5S/c1-17-4-7-20(8-5-17)31(27,28)25-14-11-19(12-15-25)23(26)24-13-10-18-6-9-21(29-2)22(16-18)30-3/h4-9,16,19H,10-15H2,1-3H3,(H,24,26)
InChIKeyWYWCFRRNULPDTC-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.77
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 1077690) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID1077690
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C23H30N2O5S/c1-17-4-7-20(8-5-17)31(27,28)25-14-11-19(12-15-25)23(26)24-13-10-18-6-9-21(29-2)22(16-18)30-3/h4-9,16,19H,10-15H2,1-3H3,(H,24,26)
InChIKeyWYWCFRRNULPDTC-UHFFFAOYSA-N
XLogP2.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(3,4-Dimethoxyphenyl)ethyl)benzenesulfonamide
CID 748770
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzene-1-sulfonamide
CID 703894
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-Sulfamoylbenzamide
CID 21806575
2-(4-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2496330
4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(4-methoxyphenyl)sulfonyl]amino}acetamide
CID 1728984
N-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethyl]acetamide
CID 1075604
1-((4-fluorophenyl)sulfonyl)-N-(3-((3-methoxybenzyl)amino)-3-oxopropyl)piperidine-4-carboxamide
CID 17585900
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}-4-methylbenzenesulfonamide
CID 1319149
N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
CID 145927379
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 645561

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 1077690) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is WYWCFRRNULPDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-17-4-7-20(8-5-17)31(27,28)25-14-11-19(12-15-25)23(26)24-13-10-18-6-9-21(29-2)22(16-18)30-3/h4-9,16,19H,10-15H2,1-3H3,(H,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 1077690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).