N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide

C28H33FN2O3S2 — CID 142721559

IUPACN-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCC1CCCC1)c1ccc2c(c1)C1(CCSCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H33FN2O3S2/c29-22-8-10-23(11-9-22)36(33,34)31-25-12-7-21(27(32)30-18-19-3-1-2-4-19)17-24(25)28(13-15-35-16-14-28)26(31)20-5-6-20/h7-12,17,19-20,26H,1-6,13-16,18H2,(H,30,32)
InChIKeyRKPAOXNBMFPCOY-UHFFFAOYSA-N
MW528.72 g/mol
LogP5.50
Rot. Bonds6

About N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide

N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 142721559) has the molecular formula C28H33FN2O3S2 and a molecular weight of 528.72 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID142721559
Molecular FormulaC28H33FN2O3S2
Molecular Weight528.72 g/mol
Exact Mass528.19
IUPAC NameN-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCC1CCCC1)c1ccc2c(c1)C1(CCSCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H33FN2O3S2/c29-22-8-10-23(11-9-22)36(33,34)31-25-12-7-21(27(32)30-18-19-3-1-2-4-19)17-24(25)28(13-15-35-16-14-28)26(31)20-5-6-20/h7-12,17,19-20,26H,1-6,13-16,18H2,(H,30,32)
InChIKeyRKPAOXNBMFPCOY-UHFFFAOYSA-N
XLogP5.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 142721559) is N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCC1CCCC1)c1ccc2c(c1)C1(CCSCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is RKPAOXNBMFPCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3S2/c29-22-8-10-23(11-9-22)36(33,34)31-25-12-7-21(27(32)30-18-19-3-1-2-4-19)17-24(25)28(13-15-35-16-14-28)26(31)20-5-6-20/h7-12,17,19-20,26H,1-6,13-16,18H2,(H,30,32).
What are the key properties of N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 528.72 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 142721559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).