4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide

C26H27N5O3S — CID 138492488

IUPAC4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide
SMILESCc1cc(-c2cnc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c(C#N)c2)ccc1C(=O)N(C)C
InChIInChI=1S/C26H27N5O3S/c1-19-15-20(9-10-24(19)26(32)29(2)3)22-16-21(17-27)25(28-18-22)30-11-13-31(14-12-30)35(33,34)23-7-5-4-6-8-23/h4-10,15-16,18H,11-14H2,1-3H3
InChIKeyNMMUIFFFLFHFMQ-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.14
Rot. Bonds5

About 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide

4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide (PubChem CID 138492488) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide.

Molecular Properties

Compound Name4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide
PubChem CID138492488
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide
SMILESCc1cc(-c2cnc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c(C#N)c2)ccc1C(=O)N(C)C
InChIInChI=1S/C26H27N5O3S/c1-19-15-20(9-10-24(19)26(32)29(2)3)22-16-21(17-27)25(28-18-22)30-11-13-31(14-12-30)35(33,34)23-7-5-4-6-8-23/h4-10,15-16,18H,11-14H2,1-3H3
InChIKeyNMMUIFFFLFHFMQ-UHFFFAOYSA-N
XLogP3.14
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide?
The IUPAC name of 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide (CID 138492488) is 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide.
What is the SMILES notation for 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide?
The canonical SMILES for 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide is Cc1cc(-c2cnc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c(C#N)c2)ccc1C(=O)N(C)C.
What is the InChIKey of 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide?
The InChIKey is NMMUIFFFLFHFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-19-15-20(9-10-24(19)26(32)29(2)3)22-16-21(17-27)25(28-18-22)30-11-13-31(14-12-30)35(33,34)23-7-5-4-6-8-23/h4-10,15-16,18H,11-14H2,1-3H3.
What are the key properties of 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide?
4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide has a molecular weight of 489.60 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-3-pyridinyl]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 138492488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).