3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide

C21H27ClN4O4S — CID 91030543

IUPAC3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide
SMILESCNC(=O)Cn1ccc(NC(=O)CC(c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCCC2)n1
InChIInChI=1S/C21H27ClN4O4S/c1-23-21(28)13-26-10-9-19(25-26)24-20(27)12-16(14-5-3-4-6-14)15-7-8-18(17(22)11-15)31(2,29)30/h7-11,14,16H,3-6,12-13H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyDPPAMXDBJNYFSA-UHFFFAOYSA-N
MW466.99 g/mol
LogP2.99
Rot. Bonds8

About 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide

3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide (PubChem CID 91030543) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide
PubChem CID91030543
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC Name3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide
SMILESCNC(=O)Cn1ccc(NC(=O)CC(c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCCC2)n1
InChIInChI=1S/C21H27ClN4O4S/c1-23-21(28)13-26-10-9-19(25-26)24-20(27)12-16(14-5-3-4-6-14)15-7-8-18(17(22)11-15)31(2,29)30/h7-11,14,16H,3-6,12-13H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyDPPAMXDBJNYFSA-UHFFFAOYSA-N
XLogP2.99
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide?
The IUPAC name of 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide (CID 91030543) is 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide?
The canonical SMILES for 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide is CNC(=O)Cn1ccc(NC(=O)CC(c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCCC2)n1.
What is the InChIKey of 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide?
The InChIKey is DPPAMXDBJNYFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c1-23-21(28)13-26-10-9-19(25-26)24-20(27)12-16(14-5-3-4-6-14)15-7-8-18(17(22)11-15)31(2,29)30/h7-11,14,16H,3-6,12-13H2,1-2H3,(H,23,28)(H,24,25,27).
What are the key properties of 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide?
3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide has a molecular weight of 466.99 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 91030543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).