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

C21H25Cl2N5O3S — CID 66905857

IUPACN-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2C2CCNC2)cc1.Cl
InChIInChI=1S/C21H24ClN5O3S.ClH/c1-14(2)30-17-4-6-18(7-5-17)31(28,29)26-20-8-3-15(22)11-19(20)21-25-24-13-27(21)16-9-10-23-12-16;/h3-8,11,13-14,16,23,26H,9-10,12H2,1-2H3;1H
InChIKeyMASGHKOISOOEKY-UHFFFAOYSA-N
MW498.44 g/mol
LogP4.14
Rot. Bonds7

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

N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride (PubChem CID 66905857) has the molecular formula C21H25Cl2N5O3S and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride
PubChem CID66905857
Molecular FormulaC21H25Cl2N5O3S
Molecular Weight498.44 g/mol
Exact Mass497.11
IUPAC NameN-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2C2CCNC2)cc1.Cl
InChIInChI=1S/C21H24ClN5O3S.ClH/c1-14(2)30-17-4-6-18(7-5-17)31(28,29)26-20-8-3-15(22)11-19(20)21-25-24-13-27(21)16-9-10-23-12-16;/h3-8,11,13-14,16,23,26H,9-10,12H2,1-2H3;1H
InChIKeyMASGHKOISOOEKY-UHFFFAOYSA-N
XLogP4.14
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride (CID 66905857) is N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride is CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2C2CCNC2)cc1.Cl.
What is the InChIKey of N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride?
The InChIKey is MASGHKOISOOEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S.ClH/c1-14(2)30-17-4-6-18(7-5-17)31(28,29)26-20-8-3-15(22)11-19(20)21-25-24-13-27(21)16-9-10-23-12-16;/h3-8,11,13-14,16,23,26H,9-10,12H2,1-2H3;1H.
What are the key properties of N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride?
N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride has a molecular weight of 498.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 66905857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).