N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide

C24H29NO4S — CID 45487203

IUPACN-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide
SMILESCC1=C(CCCNS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C24H29NO4S/c1-15-7-9-18(10-8-15)30(28,29)25-13-5-6-19-16(2)14-20-21(19)17(3)24(11-12-24)23(4,27)22(20)26/h7-10,14,25,27H,5-6,11-13H2,1-4H3/t23-/m0/s1
InChIKeyKVOAONPOBAVCBD-QHCPKHFHSA-N
MW427.57 g/mol
LogP3.74
Rot. Bonds6

About N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide

N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide (PubChem CID 45487203) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide
PubChem CID45487203
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC NameN-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide
SMILESCC1=C(CCCNS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C24H29NO4S/c1-15-7-9-18(10-8-15)30(28,29)25-13-5-6-19-16(2)14-20-21(19)17(3)24(11-12-24)23(4,27)22(20)26/h7-10,14,25,27H,5-6,11-13H2,1-4H3/t23-/m0/s1
InChIKeyKVOAONPOBAVCBD-QHCPKHFHSA-N
XLogP3.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide (CID 45487203) is N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide is CC1=C(CCCNS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide?
The InChIKey is KVOAONPOBAVCBD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-15-7-9-18(10-8-15)30(28,29)25-13-5-6-19-16(2)14-20-21(19)17(3)24(11-12-24)23(4,27)22(20)26/h7-10,14,25,27H,5-6,11-13H2,1-4H3/t23-/m0/s1.
What are the key properties of N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide?
N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide has a molecular weight of 427.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 45487203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).