4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide

C26H25ClF2N2O3S — CID 135310054

IUPAC4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2ccccc12)C1(CCN2CCC(F)(F)C2)CCc2c(Cl)cccc21
InChIInChI=1S/C26H25ClF2N2O3S/c27-22-9-4-8-21-20(22)11-12-25(21,13-15-31-16-14-26(28,29)17-31)24(32)30-35(33,34)23-10-3-6-18-5-1-2-7-19(18)23/h1-10H,11-17H2,(H,30,32)
InChIKeyIMOLWMJNNLRTOV-UHFFFAOYSA-N
MW519.01 g/mol
LogP4.91
Rot. Bonds6

About 4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide

4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide (PubChem CID 135310054) has the molecular formula C26H25ClF2N2O3S and a molecular weight of 519.01 g/mol. Its IUPAC name is 4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide
PubChem CID135310054
Molecular FormulaC26H25ClF2N2O3S
Molecular Weight519.01 g/mol
Exact Mass518.12
IUPAC Name4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2ccccc12)C1(CCN2CCC(F)(F)C2)CCc2c(Cl)cccc21
InChIInChI=1S/C26H25ClF2N2O3S/c27-22-9-4-8-21-20(22)11-12-25(21,13-15-31-16-14-26(28,29)17-31)24(32)30-35(33,34)23-10-3-6-18-5-1-2-7-19(18)23/h1-10H,11-17H2,(H,30,32)
InChIKeyIMOLWMJNNLRTOV-UHFFFAOYSA-N
XLogP4.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide?
The IUPAC name of 4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide (CID 135310054) is 4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide.
What is the SMILES notation for 4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide?
The canonical SMILES for 4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide is O=C(NS(=O)(=O)c1cccc2ccccc12)C1(CCN2CCC(F)(F)C2)CCc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide?
The InChIKey is IMOLWMJNNLRTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N2O3S/c27-22-9-4-8-21-20(22)11-12-25(21,13-15-31-16-14-26(28,29)17-31)24(32)30-35(33,34)23-10-3-6-18-5-1-2-7-19(18)23/h1-10H,11-17H2,(H,30,32).
What are the key properties of 4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide?
4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide has a molecular weight of 519.01 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide is sourced from PubChem (CID 135310054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).