4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide

C20H26Cl2N4O3S — CID 58508981

IUPAC4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C20H26Cl2N4O3S/c1-14-4-10-26(11-5-14)20(27)18(6-9-25-7-2-3-8-25)24-30(28,29)15-12-16(21)19(23)17(22)13-15/h2-3,7-8,12-14,18,24H,4-6,9-11,23H2,1H3
InChIKeyRVJBPCUWQVZYTR-UHFFFAOYSA-N
MW473.43 g/mol
LogP3.37
Rot. Bonds7

About 4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide

4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide (PubChem CID 58508981) has the molecular formula C20H26Cl2N4O3S and a molecular weight of 473.43 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide
PubChem CID58508981
Molecular FormulaC20H26Cl2N4O3S
Molecular Weight473.43 g/mol
Exact Mass472.11
IUPAC Name4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C20H26Cl2N4O3S/c1-14-4-10-26(11-5-14)20(27)18(6-9-25-7-2-3-8-25)24-30(28,29)15-12-16(21)19(23)17(22)13-15/h2-3,7-8,12-14,18,24H,4-6,9-11,23H2,1H3
InChIKeyRVJBPCUWQVZYTR-UHFFFAOYSA-N
XLogP3.37
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide (CID 58508981) is 4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide is CC1CCN(C(=O)C(CCn2cccc2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide?
The InChIKey is RVJBPCUWQVZYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O3S/c1-14-4-10-26(11-5-14)20(27)18(6-9-25-7-2-3-8-25)24-30(28,29)15-12-16(21)19(23)17(22)13-15/h2-3,7-8,12-14,18,24H,4-6,9-11,23H2,1H3.
What are the key properties of 4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide?
4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide has a molecular weight of 473.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-pyrrol-1-ylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58508981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).