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

C19H26Cl2N6O4S — CID 89142938

IUPAC4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2ccnc2NO)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N6O4S/c1-12-2-6-26(7-3-12)18(28)16(4-8-27-9-5-23-19(27)24-29)25-32(30,31)13-10-14(20)17(22)15(21)11-13/h5,9-12,16,25,29H,2-4,6-8,22H2,1H3,(H,23,24)
InChIKeyXFGBOTMQAWGHOV-UHFFFAOYSA-N
MW505.43 g/mol
LogP2.57
Rot. Bonds8

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

4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 89142938) has the molecular formula C19H26Cl2N6O4S and a molecular weight of 505.43 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID89142938
Molecular FormulaC19H26Cl2N6O4S
Molecular Weight505.43 g/mol
Exact Mass504.11
IUPAC Name4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2ccnc2NO)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N6O4S/c1-12-2-6-26(7-3-12)18(28)16(4-8-27-9-5-23-19(27)24-29)25-32(30,31)13-10-14(20)17(22)15(21)11-13/h5,9-12,16,25,29H,2-4,6-8,22H2,1H3,(H,23,24)
InChIKeyXFGBOTMQAWGHOV-UHFFFAOYSA-N
XLogP2.57
TPSA142.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 89142938) is 4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC1CCN(C(=O)C(CCn2ccnc2NO)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is XFGBOTMQAWGHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N6O4S/c1-12-2-6-26(7-3-12)18(28)16(4-8-27-9-5-23-19(27)24-29)25-32(30,31)13-10-14(20)17(22)15(21)11-13/h5,9-12,16,25,29H,2-4,6-8,22H2,1H3,(H,23,24).
What are the key properties of 4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 505.43 g/mol, XLogP of 2.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 89142938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).