4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide

C25H27ClN4O3S — CID 129143741

IUPAC4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide
SMILESCc1cc(-c2ccc(C(=O)N(C)C)c(Cl)c2)cnc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H27ClN4O3S/c1-18-15-20(19-9-10-22(23(26)16-19)25(31)28(2)3)17-27-24(18)29-11-13-30(14-12-29)34(32,33)21-7-5-4-6-8-21/h4-10,15-17H,11-14H2,1-3H3
InChIKeySXUCZNCATOXICF-UHFFFAOYSA-N
MW499.04 g/mol
LogP3.92
Rot. Bonds5

About 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide

4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide (PubChem CID 129143741) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide
PubChem CID129143741
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide
SMILESCc1cc(-c2ccc(C(=O)N(C)C)c(Cl)c2)cnc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H27ClN4O3S/c1-18-15-20(19-9-10-22(23(26)16-19)25(31)28(2)3)17-27-24(18)29-11-13-30(14-12-29)34(32,33)21-7-5-4-6-8-21/h4-10,15-17H,11-14H2,1-3H3
InChIKeySXUCZNCATOXICF-UHFFFAOYSA-N
XLogP3.92
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide?
The IUPAC name of 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide (CID 129143741) is 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide is Cc1cc(-c2ccc(C(=O)N(C)C)c(Cl)c2)cnc1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide?
The InChIKey is SXUCZNCATOXICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-18-15-20(19-9-10-22(23(26)16-19)25(31)28(2)3)17-27-24(18)29-11-13-30(14-12-29)34(32,33)21-7-5-4-6-8-21/h4-10,15-17H,11-14H2,1-3H3.
What are the key properties of 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide?
4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide has a molecular weight of 499.04 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 129143741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).