N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide

C26H28Cl2N2O2S — CID 68596147

IUPACN-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
SMILESCC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3cc(Cl)cc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H28Cl2N2O2S/c1-19-3-2-13-30(19)14-12-20-4-6-22(7-5-20)23-8-10-26(11-9-23)33(31,32)29-18-21-15-24(27)17-25(28)16-21/h4-11,15-17,19,29H,2-3,12-14,18H2,1H3
InChIKeyHDTSBZPPVIRGSH-UHFFFAOYSA-N
MW503.50 g/mol
LogP6.17
Rot. Bonds8

About N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide

N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide (PubChem CID 68596147) has the molecular formula C26H28Cl2N2O2S and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
PubChem CID68596147
Molecular FormulaC26H28Cl2N2O2S
Molecular Weight503.50 g/mol
Exact Mass502.12
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
SMILESCC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3cc(Cl)cc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H28Cl2N2O2S/c1-19-3-2-13-30(19)14-12-20-4-6-22(7-5-20)23-8-10-26(11-9-23)33(31,32)29-18-21-15-24(27)17-25(28)16-21/h4-11,15-17,19,29H,2-3,12-14,18H2,1H3
InChIKeyHDTSBZPPVIRGSH-UHFFFAOYSA-N
XLogP6.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886136
N-cyclopropyl-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
CID 68595971
methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate
CID 71130531
(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 24897480
N-[1-(hydroxymethyl)cyclopentyl]-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 143604429
1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
CID 56674421
4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 71130376
N-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonylpropanamide
CID 67218492
N-methyl-3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropanamide
CID 24897478

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide (CID 68596147) is N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide is CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3cc(Cl)cc(Cl)c3)cc2)cc1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide?
The InChIKey is HDTSBZPPVIRGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O2S/c1-19-3-2-13-30(19)14-12-20-4-6-22(7-5-20)23-8-10-26(11-9-23)33(31,32)29-18-21-15-24(27)17-25(28)16-21/h4-11,15-17,19,29H,2-3,12-14,18H2,1H3.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide?
N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide has a molecular weight of 503.50 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68596147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).