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

C23H31N5O3S — CID 58509165

IUPAC3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCn2cccc2C#N)C(=O)N2CCC(C)CC2)c(C)c1N
InChIInChI=1S/C23H31N5O3S/c1-16-8-12-28(13-9-16)23(29)20(10-14-27-11-4-5-19(27)15-24)26-32(30,31)21-7-6-17(2)22(25)18(21)3/h4-7,11,16,20,26H,8-10,12-14,25H2,1-3H3
InChIKeyHYZFJWMTMNERTK-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.55
Rot. Bonds7

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

3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide (PubChem CID 58509165) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide
PubChem CID58509165
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCn2cccc2C#N)C(=O)N2CCC(C)CC2)c(C)c1N
InChIInChI=1S/C23H31N5O3S/c1-16-8-12-28(13-9-16)23(29)20(10-14-27-11-4-5-19(27)15-24)26-32(30,31)21-7-6-17(2)22(25)18(21)3/h4-7,11,16,20,26H,8-10,12-14,25H2,1-3H3
InChIKeyHYZFJWMTMNERTK-UHFFFAOYSA-N
XLogP2.55
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.55
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 3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide (CID 58509165) is 3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CCn2cccc2C#N)C(=O)N2CCC(C)CC2)c(C)c1N.
What is the InChIKey of 3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is HYZFJWMTMNERTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-16-8-12-28(13-9-16)23(29)20(10-14-27-11-4-5-19(27)15-24)26-32(30,31)21-7-6-17(2)22(25)18(21)3/h4-7,11,16,20,26H,8-10,12-14,25H2,1-3H3.
What are the key properties of 3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide?
3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 58509165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).