N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine

C20H27N3O2S2 — CID 133287490

IUPACN-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
SMILESCC(C)Sc1ccc(C(C)Nc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C20H27N3O2S2/c1-15(2)26-18-8-6-17(7-9-18)16(3)22-20-11-10-19(14-21-20)27(24,25)23-12-4-5-13-23/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,21,22)
InChIKeyJSKOADPFFXBMFY-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.54
Rot. Bonds7

About N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine

N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine (PubChem CID 133287490) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine.

Molecular Properties

Compound NameN-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
PubChem CID133287490
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC NameN-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
SMILESCC(C)Sc1ccc(C(C)Nc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C20H27N3O2S2/c1-15(2)26-18-8-6-17(7-9-18)16(3)22-20-11-10-19(14-21-20)27(24,25)23-12-4-5-13-23/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,21,22)
InChIKeyJSKOADPFFXBMFY-UHFFFAOYSA-N
XLogP4.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-propan-2-yl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268153
N-[1-(3-fluoro-4-methylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 133350405
5-piperidin-1-ylsulfonyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-2-amine
CID 55827922
5-morpholin-4-ylsulfonyl-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 9211241
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 9195220
2-[2-methoxy-4-[1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)amino]ethyl]phenoxy]ethanol
CID 55829206
N-[1-(3,4-difluorophenyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 84929926
(2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid
CID 122050256
(2R)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid
CID 122049069
N-[1-(3-fluoro-4-methylphenyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 133350387
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 133477635
N-[(2R)-4-phenylbutan-2-yl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 2485199

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine?
The IUPAC name of N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine (CID 133287490) is N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine.
What is the SMILES notation for N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine?
The canonical SMILES for N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine is CC(C)Sc1ccc(C(C)Nc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1.
What is the InChIKey of N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine?
The InChIKey is JSKOADPFFXBMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-15(2)26-18-8-6-17(7-9-18)16(3)22-20-11-10-19(14-21-20)27(24,25)23-12-4-5-13-23/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,21,22).
What are the key properties of N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine?
N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine has a molecular weight of 405.59 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine is sourced from PubChem (CID 133287490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).