N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide

C23H22ClN3O7S2 — CID 175937343

IUPACN-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide
SMILESO=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2)c1ccc(S(=O)(=O)NC(=O)C2CCOS2)o1
InChIInChI=1S/C23H22ClN3O7S2/c24-13-1-2-16-15(7-13)26-22(34-16)12-8-23(9-12)10-14(11-23)25-20(28)17-3-4-19(33-17)36(30,31)27-21(29)18-5-6-32-35-18/h1-4,7,12,14,18H,5-6,8-11H2,(H,25,28)(H,27,29)
InChIKeySJDLJLDOLRAIFE-UHFFFAOYSA-N
MW552.03 g/mol
LogP3.77
Rot. Bonds6

About N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide

N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide (PubChem CID 175937343) has the molecular formula C23H22ClN3O7S2 and a molecular weight of 552.03 g/mol. Its IUPAC name is N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide
PubChem CID175937343
Molecular FormulaC23H22ClN3O7S2
Molecular Weight552.03 g/mol
Exact Mass551.06
IUPAC NameN-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide
SMILESO=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2)c1ccc(S(=O)(=O)NC(=O)C2CCOS2)o1
InChIInChI=1S/C23H22ClN3O7S2/c24-13-1-2-16-15(7-13)26-22(34-16)12-8-23(9-12)10-14(11-23)25-20(28)17-3-4-19(33-17)36(30,31)27-21(29)18-5-6-32-35-18/h1-4,7,12,14,18H,5-6,8-11H2,(H,25,28)(H,27,29)
InChIKeySJDLJLDOLRAIFE-UHFFFAOYSA-N
XLogP3.77
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide
CID 163379163
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(pyrrolidin-1-ylsulfonimidoyl)furan-2-carboxamide
CID 163379189
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide
CID 163379207
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(cyclopropylsulfonylmethyl)furan-2-carboxamide
CID 163379209
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide
CID 163379116
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide
CID 170202871
methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate
CID 170202907
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide
CID 163379229
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide
CID 163378899
3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
CID 163379254
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 163378921
methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 163378961

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide?
The IUPAC name of N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide (CID 175937343) is N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide.
What is the SMILES notation for N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide?
The canonical SMILES for N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide is O=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2)c1ccc(S(=O)(=O)NC(=O)C2CCOS2)o1.
What is the InChIKey of N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide?
The InChIKey is SJDLJLDOLRAIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O7S2/c24-13-1-2-16-15(7-13)26-22(34-16)12-8-23(9-12)10-14(11-23)25-20(28)17-3-4-19(33-17)36(30,31)27-21(29)18-5-6-32-35-18/h1-4,7,12,14,18H,5-6,8-11H2,(H,25,28)(H,27,29).
What are the key properties of N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide?
N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide has a molecular weight of 552.03 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide is sourced from PubChem (CID 175937343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).