3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide

C19H20Cl2N2O3S — CID 86877634

IUPAC3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide
SMILESCC1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C19H20Cl2N2O3S/c1-13-8-9-23(12-13)19(24)10-14-2-4-15(5-3-14)22-27(25,26)16-6-7-17(20)18(21)11-16/h2-7,11,13,22H,8-10,12H2,1H3
InChIKeyDQOLTJOIYRYFEB-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.21
Rot. Bonds5

About 3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide

3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide (PubChem CID 86877634) has the molecular formula C19H20Cl2N2O3S and a molecular weight of 427.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide
PubChem CID86877634
Molecular FormulaC19H20Cl2N2O3S
Molecular Weight427.35 g/mol
Exact Mass426.06
IUPAC Name3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide
SMILESCC1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C19H20Cl2N2O3S/c1-13-8-9-23(12-13)19(24)10-14-2-4-15(5-3-14)22-27(25,26)16-6-7-17(20)18(21)11-16/h2-7,11,13,22H,8-10,12H2,1H3
InChIKeyDQOLTJOIYRYFEB-UHFFFAOYSA-N
XLogP4.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide
CID 167876594
3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 86878824
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25039005
2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27711021
2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 43005959
N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]phenyl]acetamide
CID 108782317
2-[4-(aminomethyl)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 63590667
ethyl N-[[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]acetyl]amino]carbamate
CID 43002856
N-(4-methylphenyl)-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3611644
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
CID 143445652
N-benzyl-2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-methylacetamide
CID 27666170
N-[4-chloro-3-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 30398633

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide (CID 86877634) is 3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide is CC1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)C1.
What is the InChIKey of 3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide?
The InChIKey is DQOLTJOIYRYFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S/c1-13-8-9-23(12-13)19(24)10-14-2-4-15(5-3-14)22-27(25,26)16-6-7-17(20)18(21)11-16/h2-7,11,13,22H,8-10,12H2,1H3.
What are the key properties of 3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide?
3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide has a molecular weight of 427.35 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 86877634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).