benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate

C24H29FN6O5S — CID 18469245

IUPACbenzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate
SMILESO=C(CCNC(=O)c1ccc(N2CCC(NC3=NCCN3)CC2)c(F)c1)ONS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H29FN6O5S/c25-20-16-17(6-7-21(20)31-14-9-18(10-15-31)29-24-27-12-13-28-24)23(33)26-11-8-22(32)36-30-37(34,35)19-4-2-1-3-5-19/h1-7,16,18,30H,8-15H2,(H,26,33)(H2,27,28,29)
InChIKeyCNRWTUIFACRJPY-UHFFFAOYSA-N
MW532.60 g/mol
LogP0.90
Rot. Bonds9

About benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate

benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate (PubChem CID 18469245) has the molecular formula C24H29FN6O5S and a molecular weight of 532.60 g/mol. Its IUPAC name is benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate
PubChem CID18469245
Molecular FormulaC24H29FN6O5S
Molecular Weight532.60 g/mol
Exact Mass532.19
IUPAC Namebenzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate
SMILESO=C(CCNC(=O)c1ccc(N2CCC(NC3=NCCN3)CC2)c(F)c1)ONS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H29FN6O5S/c25-20-16-17(6-7-21(20)31-14-9-18(10-15-31)29-24-27-12-13-28-24)23(33)26-11-8-22(32)36-30-37(34,35)19-4-2-1-3-5-19/h1-7,16,18,30H,8-15H2,(H,26,33)(H2,27,28,29)
InChIKeyCNRWTUIFACRJPY-UHFFFAOYSA-N
XLogP0.90
TPSA141.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate?
The IUPAC name of benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate (CID 18469245) is benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate.
What is the SMILES notation for benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate?
The canonical SMILES for benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate is O=C(CCNC(=O)c1ccc(N2CCC(NC3=NCCN3)CC2)c(F)c1)ONS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate?
The InChIKey is CNRWTUIFACRJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O5S/c25-20-16-17(6-7-21(20)31-14-9-18(10-15-31)29-24-27-12-13-28-24)23(33)26-11-8-22(32)36-30-37(34,35)19-4-2-1-3-5-19/h1-7,16,18,30H,8-15H2,(H,26,33)(H2,27,28,29).
What are the key properties of benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate?
benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate has a molecular weight of 532.60 g/mol, XLogP of 0.90, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonamido 3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoate is sourced from PubChem (CID 18469245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).