3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide

C20H23Cl3N2O2S — CID 23567534

IUPAC3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide
SMILESO=S(=O)(NCC(CCN1CCCC1)c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl3N2O2S/c21-17-5-3-4-15(12-17)16(8-11-25-9-1-2-10-25)14-24-28(26,27)18-6-7-19(22)20(23)13-18/h3-7,12-13,16,24H,1-2,8-11,14H2
InChIKeyPRAUOCLBEPNQBV-UHFFFAOYSA-N
MW461.84 g/mol
LogP5.19
Rot. Bonds8

About 3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide

3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide (PubChem CID 23567534) has the molecular formula C20H23Cl3N2O2S and a molecular weight of 461.84 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide
PubChem CID23567534
Molecular FormulaC20H23Cl3N2O2S
Molecular Weight461.84 g/mol
Exact Mass460.05
IUPAC Name3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide
SMILESO=S(=O)(NCC(CCN1CCCC1)c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl3N2O2S/c21-17-5-3-4-15(12-17)16(8-11-25-9-1-2-10-25)14-24-28(26,27)18-6-7-19(22)20(23)13-18/h3-7,12-13,16,24H,1-2,8-11,14H2
InChIKeyPRAUOCLBEPNQBV-UHFFFAOYSA-N
XLogP5.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.84
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-amine
CID 44828758
3-(azocan-1-yl)-1-(3-chlorophenyl)propan-1-amine
CID 62629736
N-[1-(3-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203896
3-chloro-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 112503214
N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide
CID 20978929
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
3-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 31481673
2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide
CID 70197029
3,4-dichloro-N-(2-chloro-2-cyclopropylethyl)benzenesulfonamide
CID 65031737
3,4-dichloro-N-[3-(4-hydroxypiperidin-1-yl)propyl]benzenesulfonamide
CID 154739763
N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285232
3,4-dichloro-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 3498417

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide (CID 23567534) is 3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide is O=S(=O)(NCC(CCN1CCCC1)c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide?
The InChIKey is PRAUOCLBEPNQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl3N2O2S/c21-17-5-3-4-15(12-17)16(8-11-25-9-1-2-10-25)14-24-28(26,27)18-6-7-19(22)20(23)13-18/h3-7,12-13,16,24H,1-2,8-11,14H2.
What are the key properties of 3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide?
3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide has a molecular weight of 461.84 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide is sourced from PubChem (CID 23567534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).