4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide

C19H26Cl2N6O3S — CID 67764391

IUPAC4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
SMILESCC1CCN(C(=O)C(CC(N)c2ncc[nH]2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N6O3S/c1-11-2-6-27(7-3-11)19(28)16(10-15(22)18-24-4-5-25-18)26-31(29,30)12-8-13(20)17(23)14(21)9-12/h4-5,8-9,11,15-16,26H,2-3,6-7,10,22-23H2,1H3,(H,24,25)
InChIKeyCWNXAKWVHMJGRB-UHFFFAOYSA-N
MW489.43 g/mol
LogP2.29
Rot. Bonds7

About 4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide

4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide (PubChem CID 67764391) has the molecular formula C19H26Cl2N6O3S and a molecular weight of 489.43 g/mol. Its IUPAC name is 4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
PubChem CID67764391
Molecular FormulaC19H26Cl2N6O3S
Molecular Weight489.43 g/mol
Exact Mass488.12
IUPAC Name4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
SMILESCC1CCN(C(=O)C(CC(N)c2ncc[nH]2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N6O3S/c1-11-2-6-27(7-3-11)19(28)16(10-15(22)18-24-4-5-25-18)26-31(29,30)12-8-13(20)17(23)14(21)9-12/h4-5,8-9,11,15-16,26H,2-3,6-7,10,22-23H2,1H3,(H,24,25)
InChIKeyCWNXAKWVHMJGRB-UHFFFAOYSA-N
XLogP2.29
TPSA147.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 52.29
H-Bond Donors ≤ 54
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-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide (CID 67764391) is 4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide is CC1CCN(C(=O)C(CC(N)c2ncc[nH]2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1.
What is the InChIKey of 4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
The InChIKey is CWNXAKWVHMJGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N6O3S/c1-11-2-6-27(7-3-11)19(28)16(10-15(22)18-24-4-5-25-18)26-31(29,30)12-8-13(20)17(23)14(21)9-12/h4-5,8-9,11,15-16,26H,2-3,6-7,10,22-23H2,1H3,(H,24,25).
What are the key properties of 4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide has a molecular weight of 489.43 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-amino-4-(1H-imidazol-2-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 67764391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).