(3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide

C22H28N4O4S — CID 51966572

IUPAC(3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)cc1
InChIInChI=1S/C22H28N4O4S/c1-25(2)31(29,30)20-11-7-17(8-12-20)22(28)24-14-16-5-9-19(10-6-16)26-13-3-4-18(15-26)21(23)27/h5-12,18H,3-4,13-15H2,1-2H3,(H2,23,27)(H,24,28)/t18-/m0/s1
InChIKeyNAAGKCNFLNYQGL-SFHVURJKSA-N
MW444.56 g/mol
LogP1.57
Rot. Bonds7

About (3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide

(3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 51966572) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is (3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide
PubChem CID51966572
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name(3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)cc1
InChIInChI=1S/C22H28N4O4S/c1-25(2)31(29,30)20-11-7-17(8-12-20)22(28)24-14-16-5-9-19(10-6-16)26-13-3-4-18(15-26)21(23)27/h5-12,18H,3-4,13-15H2,1-2H3,(H2,23,27)(H,24,28)/t18-/m0/s1
InChIKeyNAAGKCNFLNYQGL-SFHVURJKSA-N
XLogP1.57
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[(4-chlorobenzoyl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 47064463
1-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 51124631
(3R)-1-[4-(methanesulfonamidomethyl)phenyl]piperidine-3-carboxamide
CID 94640128
(3R)-1-[4-[[(5-methylfuran-2-carbonyl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 94632476
1-[4-[(furan-2-carbonylamino)methyl]phenyl]piperidine-3-carboxamide
CID 56797802
1-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 47069872
4-(dimethylsulfamoyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588864
4-(dimethylsulfamoyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528100
4-(dimethylsulfamoyl)-N-[(4-ethylphenyl)methyl]benzamide
CID 110779528
N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 35620277
4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55657177
[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 9194509

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide (CID 51966572) is (3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)cc1.
What is the InChIKey of (3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is NAAGKCNFLNYQGL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-25(2)31(29,30)20-11-7-17(8-12-20)22(28)24-14-16-5-9-19(10-6-16)26-13-3-4-18(15-26)21(23)27/h5-12,18H,3-4,13-15H2,1-2H3,(H2,23,27)(H,24,28)/t18-/m0/s1.
What are the key properties of (3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide?
(3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 51966572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).