2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide

C22H21Cl2FN4O3S — CID 19336519

IUPAC2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2FN4O3S/c23-19-11-20(24)21(33(31,32)29-7-2-1-3-8-29)10-18(19)22(30)27-17-12-26-28(14-17)13-15-5-4-6-16(25)9-15/h4-6,9-12,14H,1-3,7-8,13H2,(H,27,30)
InChIKeyLTWPDAIORJKGRC-UHFFFAOYSA-N
MW511.41 g/mol
LogP4.80
Rot. Bonds6

About 2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide

2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19336519) has the molecular formula C22H21Cl2FN4O3S and a molecular weight of 511.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19336519
Molecular FormulaC22H21Cl2FN4O3S
Molecular Weight511.41 g/mol
Exact Mass510.07
IUPAC Name2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2FN4O3S/c23-19-11-20(24)21(33(31,32)29-7-2-1-3-8-29)10-18(19)22(30)27-17-12-26-28(14-17)13-15-5-4-6-16(25)9-15/h4-6,9-12,14H,1-3,7-8,13H2,(H,27,30)
InChIKeyLTWPDAIORJKGRC-UHFFFAOYSA-N
XLogP4.80
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19397502
2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19336081
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19397751
2,3-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336536
2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 39853418
4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-5-carboxamide
CID 19475916
4-fluoro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338140
1-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262297
1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea
CID 118792353
2,5-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 4125276
(E)-3-(2-chlorophenyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19336376
2,6-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1225286

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (CID 19336519) is 2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is LTWPDAIORJKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3S/c23-19-11-20(24)21(33(31,32)29-7-2-1-3-8-29)10-18(19)22(30)27-17-12-26-28(14-17)13-15-5-4-6-16(25)9-15/h4-6,9-12,14H,1-3,7-8,13H2,(H,27,30).
What are the key properties of 2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 511.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19336519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).