4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide

C30H29N3O3S — CID 70797526

IUPAC4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3ccccn3)c2)c(-c2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C30H29N3O3S/c1-37(35,36)26-14-15-27(28(20-26)23-12-10-22(11-13-23)21-33-17-4-5-18-33)30(34)32-25-8-6-7-24(19-25)29-9-2-3-16-31-29/h2-3,6-16,19-20H,4-5,17-18,21H2,1H3,(H,32,34)
InChIKeySXQIWDZHMHFOSE-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.67
Rot. Bonds7

About 4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide

4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide (PubChem CID 70797526) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
PubChem CID70797526
Molecular FormulaC30H29N3O3S
Molecular Weight511.65 g/mol
Exact Mass511.19
IUPAC Name4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3ccccn3)c2)c(-c2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C30H29N3O3S/c1-37(35,36)26-14-15-27(28(20-26)23-12-10-22(11-13-23)21-33-17-4-5-18-33)30(34)32-25-8-6-7-24(19-25)29-9-2-3-16-31-29/h2-3,6-16,19-20H,4-5,17-18,21H2,1H3,(H,32,34)
InChIKeySXQIWDZHMHFOSE-UHFFFAOYSA-N
XLogP5.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 70797434
4-methoxy-2-[5-methylsulfonyl-2-[(3-pyridin-2-ylphenyl)carbamoyl]phenyl]benzamide
CID 70797255
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(2,3-dichlorophenyl)-4-methylsulfonylbenzamide
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2-(3-chloro-2-fluorophenyl)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
CID 70797233
1-(2-chloro-4-methylsulfonylphenyl)-3-(3-pyridin-2-ylphenyl)urea
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2-(4-cyclopropylphenyl)-4-methylsulfanyl-N-(3-pyridin-2-ylphenyl)benzamide
CID 123388410
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(4-methoxy-3-methylphenyl)-4-methylsulfonylbenzamide
CID 70797287
2-(4-methoxyphenyl)-4-methylsulfonyl-N-[3-(1H-pyrazol-5-yl)phenyl]benzamide
CID 50913867
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(3-methoxy-2-methylphenyl)-4-methylsulfonylbenzamide
CID 70797280
N-benzyl-6-[3-[(2-methyl-4-methylsulfonylbenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 142392153
N-[4-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide (CID 70797526) is 4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide is CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3ccccn3)c2)c(-c2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of 4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide?
The InChIKey is SXQIWDZHMHFOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-37(35,36)26-14-15-27(28(20-26)23-12-10-22(11-13-23)21-33-17-4-5-18-33)30(34)32-25-8-6-7-24(19-25)29-9-2-3-16-31-29/h2-3,6-16,19-20H,4-5,17-18,21H2,1H3,(H,32,34).
What are the key properties of 4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide?
4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide has a molecular weight of 511.65 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 70797526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).