4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

C21H25Cl2N5O3S — CID 58509063

IUPAC4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)C1
InChIInChI=1S/C21H25Cl2N5O3S/c1-14-4-2-8-28(13-14)21(29)19(6-9-27-7-3-5-15(27)12-24)26-32(30,31)16-10-17(22)20(25)18(23)11-16/h3,5,7,10-11,14,19,26H,2,4,6,8-9,13,25H2,1H3
InChIKeySTJFVBFBEPDAGK-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.24
Rot. Bonds7

About 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 58509063) has the molecular formula C21H25Cl2N5O3S and a molecular weight of 498.44 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID58509063
Molecular FormulaC21H25Cl2N5O3S
Molecular Weight498.44 g/mol
Exact Mass497.11
IUPAC Name4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)C1
InChIInChI=1S/C21H25Cl2N5O3S/c1-14-4-2-8-28(13-14)21(29)19(6-9-27-7-3-5-15(27)12-24)26-32(30,31)16-10-17(22)20(25)18(23)11-16/h3,5,7,10-11,14,19,26H,2,4,6,8-9,13,25H2,1H3
InChIKeySTJFVBFBEPDAGK-UHFFFAOYSA-N
XLogP3.24
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 58509063) is 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)C1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is STJFVBFBEPDAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3S/c1-14-4-2-8-28(13-14)21(29)19(6-9-27-7-3-5-15(27)12-24)26-32(30,31)16-10-17(22)20(25)18(23)11-16/h3,5,7,10-11,14,19,26H,2,4,6,8-9,13,25H2,1H3.
What are the key properties of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 498.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).