N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide

C21H24ClN5O3S — CID 123228685

IUPACN-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2N2CCCC2)cc1
InChIInChI=1S/C21H24ClN5O3S/c1-15(2)30-17-6-8-18(9-7-17)31(28,29)25-20-10-5-16(22)13-19(20)21-24-23-14-27(21)26-11-3-4-12-26/h5-10,13-15,25H,3-4,11-12H2,1-2H3
InChIKeySJLSSRNBOKLEPU-UHFFFAOYSA-N
MW461.98 g/mol
LogP3.92
Rot. Bonds7

About N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide

N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 123228685) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID123228685
Molecular FormulaC21H24ClN5O3S
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC NameN-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2N2CCCC2)cc1
InChIInChI=1S/C21H24ClN5O3S/c1-15(2)30-17-6-8-18(9-7-17)31(28,29)25-20-10-5-16(22)13-19(20)21-24-23-14-27(21)26-11-3-4-12-26/h5-10,13-15,25H,3-4,11-12H2,1-2H3
InChIKeySJLSSRNBOKLEPU-UHFFFAOYSA-N
XLogP3.92
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide (CID 123228685) is N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2N2CCCC2)cc1.
What is the InChIKey of N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is SJLSSRNBOKLEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S/c1-15(2)30-17-6-8-18(9-7-17)31(28,29)25-20-10-5-16(22)13-19(20)21-24-23-14-27(21)26-11-3-4-12-26/h5-10,13-15,25H,3-4,11-12H2,1-2H3.
What are the key properties of N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 461.98 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(4-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 123228685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).