N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide

C30H38FN3O3S — CID 135334817

IUPACN-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2ccc3c(c2)c([C@@H]2CCN(C(=O)[C@H](C)C4CCCC4)C[C@@H]2C)cn3C)c1
InChIInChI=1S/C30H38FN3O3S/c1-19-9-11-27(31)29(15-19)38(36,37)32-23-10-12-28-25(16-23)26(18-33(28)4)24-13-14-34(17-20(24)2)30(35)21(3)22-7-5-6-8-22/h9-12,15-16,18,20-22,24,32H,5-8,13-14,17H2,1-4H3/t20-,21+,24+/m0/s1
InChIKeyOJEDEHYGSWNHTG-YZUZCNPQSA-N
MW539.72 g/mol
LogP6.20
Rot. Bonds6

About N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide

N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide (PubChem CID 135334817) has the molecular formula C30H38FN3O3S and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide
PubChem CID135334817
Molecular FormulaC30H38FN3O3S
Molecular Weight539.72 g/mol
Exact Mass539.26
IUPAC NameN-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2ccc3c(c2)c([C@@H]2CCN(C(=O)[C@H](C)C4CCCC4)C[C@@H]2C)cn3C)c1
InChIInChI=1S/C30H38FN3O3S/c1-19-9-11-27(31)29(15-19)38(36,37)32-23-10-12-28-25(16-23)26(18-33(28)4)24-13-14-34(17-20(24)2)30(35)21(3)22-7-5-6-8-22/h9-12,15-16,18,20-22,24,32H,5-8,13-14,17H2,1-4H3/t20-,21+,24+/m0/s1
InChIKeyOJEDEHYGSWNHTG-YZUZCNPQSA-N
XLogP6.20
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 446276
CID 446276
CID 446277
CID 446277
CID 6419747
CID 6419747
CID 11111992
CID 11111992
CID 10321666
CID 10321666
CID 118654344
CID 118654344
CID 118654517
CID 118654517
CID 145982712
CID 145982712
CID 18926517
CID 18926517
CID 18926545
CID 18926545
CID 18926553
CID 18926553
CID 122443207
CID 122443207

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide (CID 135334817) is N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)Nc2ccc3c(c2)c([C@@H]2CCN(C(=O)[C@H](C)C4CCCC4)C[C@@H]2C)cn3C)c1.
What is the InChIKey of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide?
The InChIKey is OJEDEHYGSWNHTG-YZUZCNPQSA-N. The full InChI is InChI=1S/C30H38FN3O3S/c1-19-9-11-27(31)29(15-19)38(36,37)32-23-10-12-28-25(16-23)26(18-33(28)4)24-13-14-34(17-20(24)2)30(35)21(3)22-7-5-6-8-22/h9-12,15-16,18,20-22,24,32H,5-8,13-14,17H2,1-4H3/t20-,21+,24+/m0/s1.
What are the key properties of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide?
N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide has a molecular weight of 539.72 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 135334817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).