N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

C36H39ClFN4O5S+ — CID 118167735

IUPACN-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1ccc2c(c1)C1(CCNCC1)C(C1CC1)[N+]2(CC(=O)N1CC2(COC2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C36H38ClFN4O5S/c37-30-4-2-1-3-26(30)18-40-34(44)25-7-12-31-29(17-25)36(13-15-39-16-14-36)33(24-5-6-24)42(31,48(45,46)28-10-8-27(38)9-11-28)19-32(43)41-20-35(21-41)22-47-23-35/h1-4,7-12,17,24,33,39H,5-6,13-16,18-23H2/p+1
InChIKeyNJRJBVDUGCHSSL-UHFFFAOYSA-O
MW694.25 g/mol
LogP4.38
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (PubChem CID 118167735) has the molecular formula C36H39ClFN4O5S+ and a molecular weight of 694.25 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
PubChem CID118167735
Molecular FormulaC36H39ClFN4O5S+
Molecular Weight694.25 g/mol
Exact Mass693.23
IUPAC NameN-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1ccc2c(c1)C1(CCNCC1)C(C1CC1)[N+]2(CC(=O)N1CC2(COC2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C36H38ClFN4O5S/c37-30-4-2-1-3-26(30)18-40-34(44)25-7-12-31-29(17-25)36(13-15-39-16-14-36)33(24-5-6-24)42(31,48(45,46)28-10-8-27(38)9-11-28)19-32(43)41-20-35(21-41)22-47-23-35/h1-4,7-12,17,24,33,39H,5-6,13-16,18-23H2/p+1
InChIKeyNJRJBVDUGCHSSL-UHFFFAOYSA-O
XLogP4.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.25
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (CID 118167735) is N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is O=C(NCc1ccccc1Cl)c1ccc2c(c1)C1(CCNCC1)C(C1CC1)[N+]2(CC(=O)N1CC2(COC2)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
The InChIKey is NJRJBVDUGCHSSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H38ClFN4O5S/c37-30-4-2-1-3-26(30)18-40-34(44)25-7-12-31-29(17-25)36(13-15-39-16-14-36)33(24-5-6-24)42(31,48(45,46)28-10-8-27(38)9-11-28)19-32(43)41-20-35(21-41)22-47-23-35/h1-4,7-12,17,24,33,39H,5-6,13-16,18-23H2/p+1.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide has a molecular weight of 694.25 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118167735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).