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

C18H22Cl2N4O3S — CID 19331140

IUPAC2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCCn1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)n1
InChIInChI=1S/C18H22Cl2N4O3S/c1-2-23-9-6-13(22-23)12-21-18(25)14-10-17(16(20)11-15(14)19)28(26,27)24-7-4-3-5-8-24/h6,9-11H,2-5,7-8,12H2,1H3,(H,21,25)
InChIKeyFUTVWUCVLNMBPJ-UHFFFAOYSA-N
MW445.37 g/mol
LogP3.31
Rot. Bonds6

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

2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19331140) has the molecular formula C18H22Cl2N4O3S and a molecular weight of 445.37 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19331140
Molecular FormulaC18H22Cl2N4O3S
Molecular Weight445.37 g/mol
Exact Mass444.08
IUPAC Name2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCCn1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)n1
InChIInChI=1S/C18H22Cl2N4O3S/c1-2-23-9-6-13(22-23)12-21-18(25)14-10-17(16(20)11-15(14)19)28(26,27)24-7-4-3-5-8-24/h6,9-11H,2-5,7-8,12H2,1H3,(H,21,25)
InChIKeyFUTVWUCVLNMBPJ-UHFFFAOYSA-N
XLogP3.31
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[(1-methylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19330894
2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19332140
propan-2-yl 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19404499
2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19286881
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19282902
2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286580
4-chloro-1-ethyl-N-[(1-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19263433
2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19285994
1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 17022331
N-(1-benzylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19397502
2,4-dichloro-5-piperidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 1087728
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19397751

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide (CID 19331140) is 2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide is CCn1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)n1.
What is the InChIKey of 2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is FUTVWUCVLNMBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O3S/c1-2-23-9-6-13(22-23)12-21-18(25)14-10-17(16(20)11-15(14)19)28(26,27)24-7-4-3-5-8-24/h6,9-11H,2-5,7-8,12H2,1H3,(H,21,25).
What are the key properties of 2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide?
2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 445.37 g/mol, XLogP of 3.31, 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-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19331140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).