N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine

C20H24ClN3O2S — CID 129131323

IUPACN-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine
SMILESCCCCNCCc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl
InChIInChI=1S/C20H24ClN3O2S/c1-3-4-11-22-12-9-16-14-23-20-18(19(16)21)10-13-24(20)27(25,26)17-7-5-15(2)6-8-17/h5-8,10,13-14,22H,3-4,9,11-12H2,1-2H3
InChIKeyRJYRCYZEDFPWBR-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.17
Rot. Bonds8

About N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine

N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine (PubChem CID 129131323) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine
PubChem CID129131323
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC NameN-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine
SMILESCCCCNCCc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl
InChIInChI=1S/C20H24ClN3O2S/c1-3-4-11-22-12-9-16-14-23-20-18(19(16)21)10-13-24(20)27(25,26)17-7-5-15(2)6-8-17/h5-8,10,13-14,22H,3-4,9,11-12H2,1-2H3
InChIKeyRJYRCYZEDFPWBR-UHFFFAOYSA-N
XLogP4.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine?
The IUPAC name of N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine (CID 129131323) is N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine.
What is the SMILES notation for N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine?
The canonical SMILES for N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine is CCCCNCCc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl.
What is the InChIKey of N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine?
The InChIKey is RJYRCYZEDFPWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-3-4-11-22-12-9-16-14-23-20-18(19(16)21)10-13-24(20)27(25,26)17-7-5-15(2)6-8-17/h5-8,10,13-14,22H,3-4,9,11-12H2,1-2H3.
What are the key properties of N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine?
N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine has a molecular weight of 405.95 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine is sourced from PubChem (CID 129131323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).