N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide

C30H34Cl2N4O4S — CID 68531485

IUPACN-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1)N1CCN(CCCN2CCCC2)CC1
InChIInChI=1S/C30H34Cl2N4O4S/c31-24-10-13-28(26(32)22-24)40-29-7-2-1-6-27(29)33-41(38,39)25-11-8-23(9-12-25)30(37)36-20-18-35(19-21-36)17-5-16-34-14-3-4-15-34/h1-2,6-13,22,33H,3-5,14-21H2
InChIKeyRMQMKAGFYXEKQH-UHFFFAOYSA-N
MW617.60 g/mol
LogP5.83
Rot. Bonds10

About N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide

N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 68531485) has the molecular formula C30H34Cl2N4O4S and a molecular weight of 617.60 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID68531485
Molecular FormulaC30H34Cl2N4O4S
Molecular Weight617.60 g/mol
Exact Mass616.17
IUPAC NameN-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1)N1CCN(CCCN2CCCC2)CC1
InChIInChI=1S/C30H34Cl2N4O4S/c31-24-10-13-28(26(32)22-24)40-29-7-2-1-6-27(29)33-41(38,39)25-11-8-23(9-12-25)30(37)36-20-18-35(19-21-36)17-5-16-34-14-3-4-15-34/h1-2,6-13,22,33H,3-5,14-21H2
InChIKeyRMQMKAGFYXEKQH-UHFFFAOYSA-N
XLogP5.83
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 68531721
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
CID 24900968
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 24987450
N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]benzenesulfonamide
CID 68527399
CID 87619783
CID 87619783
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]benzamide
CID 24986737
N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 68533177
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride
CID 24987823
4-[[2-(3,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 68529823
2-[4-[4-[[2-(3,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 68529167
ethyl 4-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 26680944
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55958812

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide (CID 68531485) is N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide is O=C(c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1)N1CCN(CCCN2CCCC2)CC1.
What is the InChIKey of N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is RMQMKAGFYXEKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O4S/c31-24-10-13-28(26(32)22-24)40-29-7-2-1-6-27(29)33-41(38,39)25-11-8-23(9-12-25)30(37)36-20-18-35(19-21-36)17-5-16-34-14-3-4-15-34/h1-2,6-13,22,33H,3-5,14-21H2.
What are the key properties of N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide?
N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 617.60 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 68531485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).