4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide

C25H27ClN2O2S — CID 44586250

IUPAC4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O2S/c26-24-11-13-25(14-12-24)31(29,30)27-16-15-20-3-7-22(8-4-20)23-9-5-21(6-10-23)19-28-17-1-2-18-28/h3-14,27H,1-2,15-19H2
InChIKeyYDDBKERALRTSKE-UHFFFAOYSA-N
MW455.02 g/mol
LogP5.12
Rot. Bonds8

About 4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide

4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide (PubChem CID 44586250) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide
PubChem CID44586250
Molecular FormulaC25H27ClN2O2S
Molecular Weight455.02 g/mol
Exact Mass454.15
IUPAC Name4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O2S/c26-24-11-13-25(14-12-24)31(29,30)27-16-15-20-3-7-22(8-4-20)23-9-5-21(6-10-23)19-28-17-1-2-18-28/h3-14,27H,1-2,15-19H2
InChIKeyYDDBKERALRTSKE-UHFFFAOYSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide (CID 44586250) is 4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide is O=S(=O)(NCCc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
The InChIKey is YDDBKERALRTSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c26-24-11-13-25(14-12-24)31(29,30)27-16-15-20-3-7-22(8-4-20)23-9-5-21(6-10-23)19-28-17-1-2-18-28/h3-14,27H,1-2,15-19H2.
What are the key properties of 4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide has a molecular weight of 455.02 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 44586250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).