2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C22H28N2O4S — CID 53281743

IUPAC2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H28N2O4S/c1-16(2)28-19-9-7-18(8-10-19)15-23-22(25)21-14-20(11-6-17(21)3)29(26,27)24-12-4-5-13-24/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,23,25)
InChIKeyCEJAZXFVJBFDEW-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.50
Rot. Bonds7

About 2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 53281743) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID53281743
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H28N2O4S/c1-16(2)28-19-9-7-18(8-10-19)15-23-22(25)21-14-20(11-6-17(21)3)29(26,27)24-12-4-5-13-24/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,23,25)
InChIKeyCEJAZXFVJBFDEW-UHFFFAOYSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-piperidin-1-ylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46772880
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(3-propan-2-yloxyphenyl)methyl]benzamide
CID 53282284
5-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55761698
N-[(3-piperidin-1-ylsulfonylphenyl)methyl]-4-propan-2-yloxybenzamide
CID 66872598
N-[(3-fluorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 53281859
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 33112136
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
N-[(3-fluorophenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281764
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 35859072
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767783
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55909982
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 53281743) is 2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is CEJAZXFVJBFDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16(2)28-19-9-7-18(8-10-19)15-23-22(25)21-14-20(11-6-17(21)3)29(26,27)24-12-4-5-13-24/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,23,25).
What are the key properties of 2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 416.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 53281743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).