4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide

C19H22N2O3S2 — CID 78889639

IUPAC4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
SMILESCSc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C19H22N2O3S2/c1-25-17-8-6-16(7-9-17)19(22)20-14-15-4-10-18(11-5-15)26(23,24)21-12-2-3-13-21/h4-11H,2-3,12-14H2,1H3,(H,20,22)
InChIKeySWBISAQGVQWLIT-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.12
Rot. Bonds6

About 4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide

4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide (PubChem CID 78889639) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
PubChem CID78889639
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
SMILESCSc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C19H22N2O3S2/c1-25-17-8-6-16(7-9-17)19(22)20-14-15-4-10-18(11-5-15)26(23,24)21-12-2-3-13-21/h4-11H,2-3,12-14H2,1H3,(H,20,22)
InChIKeySWBISAQGVQWLIT-UHFFFAOYSA-N
XLogP3.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
2-chloro-N-[(4-methylsulfanylphenyl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387438
N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 35620277
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 97416896
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24549133
N-[(4-chlorophenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285506
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736256
3-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248733
N-(naphthalen-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 94042960
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]furan-3-carboxamide
CID 46450029

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide (CID 78889639) is 4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide is CSc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
The InChIKey is SWBISAQGVQWLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-25-17-8-6-16(7-9-17)19(22)20-14-15-4-10-18(11-5-15)26(23,24)21-12-2-3-13-21/h4-11H,2-3,12-14H2,1H3,(H,20,22).
What are the key properties of 4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide has a molecular weight of 390.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 78889639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).