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

C20H23Cl2N5O3S — CID 58509102

IUPAC4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCC1
InChIInChI=1S/C20H23Cl2N5O3S/c21-16-11-15(12-17(22)19(16)24)31(29,30)25-18(20(28)27-7-2-1-3-8-27)6-10-26-9-4-5-14(26)13-23/h4-5,9,11-12,18,25H,1-3,6-8,10,24H2
InChIKeyJIUOHGCUXWYFIO-UHFFFAOYSA-N
MW484.41 g/mol
LogP3.00
Rot. Bonds7

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

4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide (PubChem CID 58509102) has the molecular formula C20H23Cl2N5O3S and a molecular weight of 484.41 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
PubChem CID58509102
Molecular FormulaC20H23Cl2N5O3S
Molecular Weight484.41 g/mol
Exact Mass483.09
IUPAC Name4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCC1
InChIInChI=1S/C20H23Cl2N5O3S/c21-16-11-15(12-17(22)19(16)24)31(29,30)25-18(20(28)27-7-2-1-3-8-27)6-10-26-9-4-5-14(26)13-23/h4-5,9,11-12,18,25H,1-3,6-8,10,24H2
InChIKeyJIUOHGCUXWYFIO-UHFFFAOYSA-N
XLogP3.00
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 53.00
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-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide (CID 58509102) is 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCC1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide?
The InChIKey is JIUOHGCUXWYFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O3S/c21-16-11-15(12-17(22)19(16)24)31(29,30)25-18(20(28)27-7-2-1-3-8-27)6-10-26-9-4-5-14(26)13-23/h4-5,9,11-12,18,25H,1-3,6-8,10,24H2.
What are the key properties of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide?
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide has a molecular weight of 484.41 g/mol, XLogP of 3.00, 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-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).