N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride

C26H27ClFN3O3S — CID 142680996

IUPACN-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride
SMILESC=CCn1c(C)c(C)c2ccnc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccc(OC)cc3)c21.Cl
InChIInChI=1S/C26H26FN3O3S.ClH/c1-5-16-29-19(3)18(2)24-14-15-28-25(26(24)29)17-30(21-8-6-20(27)7-9-21)34(31,32)23-12-10-22(33-4)11-13-23;/h5-15H,1,16-17H2,2-4H3;1H
InChIKeyZPJNEJYDDUUKMA-UHFFFAOYSA-N
MW516.04 g/mol
LogP5.80
Rot. Bonds8

About N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride

N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride (PubChem CID 142680996) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride
PubChem CID142680996
Molecular FormulaC26H27ClFN3O3S
Molecular Weight516.04 g/mol
Exact Mass515.14
IUPAC NameN-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride
SMILESC=CCn1c(C)c(C)c2ccnc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccc(OC)cc3)c21.Cl
InChIInChI=1S/C26H26FN3O3S.ClH/c1-5-16-29-19(3)18(2)24-14-15-28-25(26(24)29)17-30(21-8-6-20(27)7-9-21)34(31,32)23-12-10-22(33-4)11-13-23;/h5-15H,1,16-17H2,2-4H3;1H
InChIKeyZPJNEJYDDUUKMA-UHFFFAOYSA-N
XLogP5.80
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
4-fluoro-N-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 46021847
7-[(2-chlorophenoxy)methyl]-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridine
CID 11674963
2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)-N,N-dimethylacetamide
CID 126346209
N,N-diethyl-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 3971622
4-fluoro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 42841605
4-fluoro-N-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296664
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-N-phenylbenzenesulfonamide
CID 36546560
N-[(6-fluoroquinolin-8-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 38828810
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide
CID 2230154
N-(4-ethoxyphenyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 100502447
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride (CID 142680996) is N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride is C=CCn1c(C)c(C)c2ccnc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccc(OC)cc3)c21.Cl.
What is the InChIKey of N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride?
The InChIKey is ZPJNEJYDDUUKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S.ClH/c1-5-16-29-19(3)18(2)24-14-15-28-25(26(24)29)17-30(21-8-6-20(27)7-9-21)34(31,32)23-12-10-22(33-4)11-13-23;/h5-15H,1,16-17H2,2-4H3;1H.
What are the key properties of N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride?
N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride has a molecular weight of 516.04 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 142680996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).