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

C23H24Cl2N4O4S — CID 19410223

IUPAC2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(Cn2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)c(Cl)cc3Cl)cn2)c1
InChIInChI=1S/C23H24Cl2N4O4S/c1-33-18-7-5-6-16(10-18)14-28-15-17(13-26-28)27-23(30)19-11-22(21(25)12-20(19)24)34(31,32)29-8-3-2-4-9-29/h5-7,10-13,15H,2-4,8-9,14H2,1H3,(H,27,30)
InChIKeyCBZHDWHIUGZRBI-UHFFFAOYSA-N
MW523.44 g/mol
LogP4.67
Rot. Bonds7

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

2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19410223) has the molecular formula C23H24Cl2N4O4S and a molecular weight of 523.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19410223
Molecular FormulaC23H24Cl2N4O4S
Molecular Weight523.44 g/mol
Exact Mass522.09
IUPAC Name2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(Cn2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)c(Cl)cc3Cl)cn2)c1
InChIInChI=1S/C23H24Cl2N4O4S/c1-33-18-7-5-6-16(10-18)14-28-15-17(13-26-28)27-23(30)19-11-22(21(25)12-20(19)24)34(31,32)29-8-3-2-4-9-29/h5-7,10-13,15H,2-4,8-9,14H2,1H3,(H,27,30)
InChIKeyCBZHDWHIUGZRBI-UHFFFAOYSA-N
XLogP4.67
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (CID 19410223) is 2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is COc1cccc(Cn2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)c(Cl)cc3Cl)cn2)c1.
What is the InChIKey of 2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is CBZHDWHIUGZRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O4S/c1-33-18-7-5-6-16(10-18)14-28-15-17(13-26-28)27-23(30)19-11-22(21(25)12-20(19)24)34(31,32)29-8-3-2-4-9-29/h5-7,10-13,15H,2-4,8-9,14H2,1H3,(H,27,30).
What are the key properties of 2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 523.44 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19410223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).