1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid

C20H21ClN2O7S — CID 70021869

IUPAC1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid
SMILESNC(=O)N1CCC(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)C(O)(C(=O)O)C1
InChIInChI=1S/C20H21ClN2O7S/c21-16-4-2-1-3-13(16)11-30-14-5-7-15(8-6-14)31(28,29)17-9-10-23(19(22)26)12-20(17,27)18(24)25/h1-8,17,27H,9-12H2,(H2,22,26)(H,24,25)
InChIKeyWHTSCXUVPQTSBU-UHFFFAOYSA-N
MW468.92 g/mol
LogP1.66
Rot. Bonds6

About 1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid

1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid (PubChem CID 70021869) has the molecular formula C20H21ClN2O7S and a molecular weight of 468.92 g/mol. Its IUPAC name is 1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid
PubChem CID70021869
Molecular FormulaC20H21ClN2O7S
Molecular Weight468.92 g/mol
Exact Mass468.08
IUPAC Name1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid
SMILESNC(=O)N1CCC(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)C(O)(C(=O)O)C1
InChIInChI=1S/C20H21ClN2O7S/c21-16-4-2-1-3-13(16)11-30-14-5-7-15(8-6-14)31(28,29)17-9-10-23(19(22)26)12-20(17,27)18(24)25/h1-8,17,27H,9-12H2,(H2,22,26)(H,24,25)
InChIKeyWHTSCXUVPQTSBU-UHFFFAOYSA-N
XLogP1.66
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid
CID 70019566
1-carbamoyl-4-[4-(2-chlorophenyl)piperidin-1-yl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid
CID 70020830
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[3-[(2-chlorophenyl)methoxy]phenyl]ethanone
CID 125146233
1,4-bis[(2-chlorophenyl)methoxy]benzene
CID 18515510
1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid
CID 70019939
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
[4-[(2-chlorophenyl)methoxy]phenyl]methanamine;oxalic acid
CID 122170235
N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide
CID 21354858
2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119562373
4-[(2-chlorophenyl)methoxy]-N-(1-methylpiperidin-4-yl)benzamide
CID 56919566
acetic acid;[4-[[3-[(2-chlorophenyl)methoxy]phenoxy]methyl]piperidin-1-yl]methylidenehydrazine
CID 70094763
4-[(2-chlorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91679064

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of 1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid (CID 70021869) is 1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for 1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid is NC(=O)N1CCC(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)C(O)(C(=O)O)C1.
What is the InChIKey of 1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid?
The InChIKey is WHTSCXUVPQTSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O7S/c21-16-4-2-1-3-13(16)11-30-14-5-7-15(8-6-14)31(28,29)17-9-10-23(19(22)26)12-20(17,27)18(24)25/h1-8,17,27H,9-12H2,(H2,22,26)(H,24,25).
What are the key properties of 1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid?
1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid has a molecular weight of 468.92 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 70021869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).