N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C22H27N3O3S — CID 35620277

IUPACN-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H27N3O3S/c26-22(23-17-18-5-9-20(10-6-18)24-13-1-2-14-24)19-7-11-21(12-8-19)29(27,28)25-15-3-4-16-25/h5-12H,1-4,13-17H2,(H,23,26)
InChIKeyBQJUKZDKSVOZKX-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.00
Rot. Bonds6

About N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 35620277) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID35620277
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H27N3O3S/c26-22(23-17-18-5-9-20(10-6-18)24-13-1-2-14-24)19-7-11-21(12-8-19)29(27,28)25-15-3-4-16-25/h5-12H,1-4,13-17H2,(H,23,26)
InChIKeyBQJUKZDKSVOZKX-UHFFFAOYSA-N
XLogP3.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
N-[(4-piperidin-1-ylphenyl)methyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 92682536
4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 78889639
4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55657177
4-(5-methylpyrazol-1-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 18209836
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24549133
3-morpholin-4-ylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 50944620
N-(naphthalen-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 94042960
4-(methoxymethyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35613985
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]furan-3-carboxamide
CID 46450029
N-[(4-morpholin-4-ylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 50946109

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 35620277) is N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BQJUKZDKSVOZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-22(23-17-18-5-9-20(10-6-18)24-13-1-2-14-24)19-7-11-21(12-8-19)29(27,28)25-15-3-4-16-25/h5-12H,1-4,13-17H2,(H,23,26).
What are the key properties of N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 413.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 35620277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).