4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide

C25H27ClN4O3S — CID 59673363

IUPAC4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ncccc4Cl)cc3)cc2)CC1
InChIInChI=1S/C25H27ClN4O3S/c1-18(2)29-14-16-30(17-15-29)34(32,33)22-11-9-21(10-12-22)28-25(31)20-7-5-19(6-8-20)24-23(26)4-3-13-27-24/h3-13,18H,14-17H2,1-2H3,(H,28,31)
InChIKeyUGCFKPPYWIWBCC-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.37
Rot. Bonds6

About 4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide

4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide (PubChem CID 59673363) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
PubChem CID59673363
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ncccc4Cl)cc3)cc2)CC1
InChIInChI=1S/C25H27ClN4O3S/c1-18(2)29-14-16-30(17-15-29)34(32,33)22-11-9-21(10-12-22)28-25(31)20-7-5-19(6-8-20)24-23(26)4-3-13-27-24/h3-13,18H,14-17H2,1-2H3,(H,28,31)
InChIKeyUGCFKPPYWIWBCC-UHFFFAOYSA-N
XLogP4.37
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide (CID 59673363) is 4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide is CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ncccc4Cl)cc3)cc2)CC1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
The InChIKey is UGCFKPPYWIWBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-18(2)29-14-16-30(17-15-29)34(32,33)22-11-9-21(10-12-22)28-25(31)20-7-5-19(6-8-20)24-23(26)4-3-13-27-24/h3-13,18H,14-17H2,1-2H3,(H,28,31).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide has a molecular weight of 499.04 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide is sourced from PubChem (CID 59673363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).