3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid

C20H22ClN3O4S — CID 169488407

IUPAC3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid
SMILESC[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1cccc(S(=O)(O)=Nc2cccc(Cl)c2)c1
InChIInChI=1S/C20H22ClN3O4S/c1-13-8-9-15(19(22)25)12-24(13)20(26)14-4-2-7-18(10-14)29(27,28)23-17-6-3-5-16(21)11-17/h2-7,10-11,13,15H,8-9,12H2,1H3,(H2,22,25)(H,23,27,28)/t13-,15-/m0/s1
InChIKeyROGJXTKWEZNMLM-ZFWWWQNUSA-N
MW435.93 g/mol
LogP3.70
Rot. Bonds4

About 3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid

3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid (PubChem CID 169488407) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is 3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid.

Molecular Properties

Compound Name3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid
PubChem CID169488407
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid
SMILESC[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1cccc(S(=O)(O)=Nc2cccc(Cl)c2)c1
InChIInChI=1S/C20H22ClN3O4S/c1-13-8-9-15(19(22)25)12-24(13)20(26)14-4-2-7-18(10-14)29(27,28)23-17-6-3-5-16(21)11-17/h2-7,10-11,13,15H,8-9,12H2,1H3,(H2,22,25)(H,23,27,28)/t13-,15-/m0/s1
InChIKeyROGJXTKWEZNMLM-ZFWWWQNUSA-N
XLogP3.70
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide
CID 51957507
(3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 94636278
1-(2-fluoropyridine-4-carbonyl)-6-methylpiperidine-3-carboxamide
CID 61292731
1-(2-amino-6-chlorobenzoyl)-6-methylpiperidine-3-carboxamide
CID 63659184
1-(3-amino-4-methylbenzoyl)-6-methylpiperidine-3-carboxamide
CID 60962792
4-(5-carbamoyl-2-methylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 115730234
1-(4-bromo-3-methylbenzoyl)-6-methylpiperidine-3-carboxamide
CID 115770176
1-[4-(chloromethyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 60948058
3-[(2R,5S)-2,5-dimethylmorpholine-4-carbonyl]-N-methylbenzenesulfonamide
CID 94051447
(3S,6R)-1-(5-bromothiophene-3-carbonyl)-6-methylpiperidine-3-carboxamide
CID 93380872
(3R,6R)-1-[2-(2,4-dichlorophenyl)acetyl]-6-methylpiperidine-3-carboxamide
CID 95585226
(3R,6S)-1-(5-chloro-6-propan-2-yloxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95584937

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid?
The IUPAC name of 3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid (CID 169488407) is 3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid.
What is the SMILES notation for 3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid?
The canonical SMILES for 3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid is C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1cccc(S(=O)(O)=Nc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid?
The InChIKey is ROGJXTKWEZNMLM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-13-8-9-15(19(22)25)12-24(13)20(26)14-4-2-7-18(10-14)29(27,28)23-17-6-3-5-16(21)11-17/h2-7,10-11,13,15H,8-9,12H2,1H3,(H2,22,25)(H,23,27,28)/t13-,15-/m0/s1.
What are the key properties of 3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid?
3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid has a molecular weight of 435.93 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-carbamoyl-2-methylpiperidine-1-carbonyl]-N-(3-chlorophenyl)benzenesulfonimidic acid is sourced from PubChem (CID 169488407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).