4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide

C21H35N3O3S — CID 96535936

IUPAC4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)N[C@H](C)CN2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H35N3O3S/c1-6-24(7-2)21(25)19-8-10-20(11-9-19)28(26,27)22-18(5)15-23-13-16(3)12-17(4)14-23/h8-11,16-18,22H,6-7,12-15H2,1-5H3/t16-,17-,18+/m0/s1
InChIKeySSAVQQRKRQELKK-OKZBNKHCSA-N
MW409.60 g/mol
LogP2.81
Rot. Bonds8

About 4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide

4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide (PubChem CID 96535936) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is 4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide
PubChem CID96535936
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)N[C@H](C)CN2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H35N3O3S/c1-6-24(7-2)21(25)19-8-10-20(11-9-19)28(26,27)22-18(5)15-23-13-16(3)12-17(4)14-23/h8-11,16-18,22H,6-7,12-15H2,1-5H3/t16-,17-,18+/m0/s1
InChIKeySSAVQQRKRQELKK-OKZBNKHCSA-N
XLogP2.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide (CID 96535936) is 4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(S(=O)(=O)N[C@H](C)CN2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide?
The InChIKey is SSAVQQRKRQELKK-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-6-24(7-2)21(25)19-8-10-20(11-9-19)28(26,27)22-18(5)15-23-13-16(3)12-17(4)14-23/h8-11,16-18,22H,6-7,12-15H2,1-5H3/t16-,17-,18+/m0/s1.
What are the key properties of 4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide?
4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide has a molecular weight of 409.60 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]sulfamoyl]-N,N-diethylbenzamide is sourced from PubChem (CID 96535936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).