4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride

C24H37ClN12O3S — CID 162327040

IUPAC4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride
SMILESCc1noc(NS(=O)(=O)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c1C.Cl
InChIInChI=1S/C24H36N12O3S.ClH/c1-13-14(2)33-39-21(13)34-40(37,38)20-5-3-19(4-6-20)29-22-30-23(35-9-15(25)7-16(26)10-35)32-24(31-22)36-11-17(27)8-18(28)12-36;/h3-6,15-18,34H,7-12,25-28H2,1-2H3,(H,29,30,31,32);1H/t15-,16+,17-,18+;
InChIKeyWPURMTWQDVZKNJ-IGNMZOCRSA-N
MW609.16 g/mol
LogP0.17
Rot. Bonds7

About 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride (PubChem CID 162327040) has the molecular formula C24H37ClN12O3S and a molecular weight of 609.16 g/mol. Its IUPAC name is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride
PubChem CID162327040
Molecular FormulaC24H37ClN12O3S
Molecular Weight609.16 g/mol
Exact Mass608.25
IUPAC Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride
SMILESCc1noc(NS(=O)(=O)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c1C.Cl
InChIInChI=1S/C24H36N12O3S.ClH/c1-13-14(2)33-39-21(13)34-40(37,38)20-5-3-19(4-6-20)29-22-30-23(35-9-15(25)7-16(26)10-35)32-24(31-22)36-11-17(27)8-18(28)12-36;/h3-6,15-18,34H,7-12,25-28H2,1-2H3,(H,29,30,31,32);1H/t15-,16+,17-,18+;
InChIKeyWPURMTWQDVZKNJ-IGNMZOCRSA-N
XLogP0.17
TPSA233.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.16
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride (CID 162327040) is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride is Cc1noc(NS(=O)(=O)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c1C.Cl.
What is the InChIKey of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride?
The InChIKey is WPURMTWQDVZKNJ-IGNMZOCRSA-N. The full InChI is InChI=1S/C24H36N12O3S.ClH/c1-13-14(2)33-39-21(13)34-40(37,38)20-5-3-19(4-6-20)29-22-30-23(35-9-15(25)7-16(26)10-35)32-24(31-22)36-11-17(27)8-18(28)12-36;/h3-6,15-18,34H,7-12,25-28H2,1-2H3,(H,29,30,31,32);1H/t15-,16+,17-,18+;.
What are the key properties of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride?
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride has a molecular weight of 609.16 g/mol, XLogP of 0.17, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 162327040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).