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

C23H31N3O3S — CID 52741034

IUPACN-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(C[C@@H](C)NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)C1
InChIInChI=1S/C23H31N3O3S/c1-17-13-18(2)15-26(14-17)16-19(3)24-23(27)20-9-11-22(12-10-20)30(28,29)25-21-7-5-4-6-8-21/h4-12,17-19,25H,13-16H2,1-3H3,(H,24,27)/t17-,18+,19-/m1/s1
InChIKeyNXBVONWVPOOUDG-CEXWTWQISA-N
MW429.59 g/mol
LogP3.58
Rot. Bonds7

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

N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide (PubChem CID 52741034) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide
PubChem CID52741034
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(C[C@@H](C)NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)C1
InChIInChI=1S/C23H31N3O3S/c1-17-13-18(2)15-26(14-17)16-19(3)24-23(27)20-9-11-22(12-10-20)30(28,29)25-21-7-5-4-6-8-21/h4-12,17-19,25H,13-16H2,1-3H3,(H,24,27)/t17-,18+,19-/m1/s1
InChIKeyNXBVONWVPOOUDG-CEXWTWQISA-N
XLogP3.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide?
The IUPAC name of N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide (CID 52741034) is N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide.
What is the SMILES notation for N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide?
The canonical SMILES for N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide is C[C@@H]1C[C@H](C)CN(C[C@@H](C)NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)C1.
What is the InChIKey of N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide?
The InChIKey is NXBVONWVPOOUDG-CEXWTWQISA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-13-18(2)15-26(14-17)16-19(3)24-23(27)20-9-11-22(12-10-20)30(28,29)25-21-7-5-4-6-8-21/h4-12,17-19,25H,13-16H2,1-3H3,(H,24,27)/t17-,18+,19-/m1/s1.
What are the key properties of N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide?
N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide has a molecular weight of 429.59 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-4-(phenylsulfamoyl)benzamide is sourced from PubChem (CID 52741034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).