N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine

C20H23ClN4O3S — CID 71451922

IUPACN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCNCC1
InChIInChI=1S/C20H23ClN4O3S/c1-13-12-25(20-17(13)9-14(21)11-23-20)29(26,27)16-3-4-19(28-2)18(10-16)24-15-5-7-22-8-6-15/h3-4,9-12,15,22,24H,5-8H2,1-2H3
InChIKeyPHGXNVBAVWUXHN-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.41
Rot. Bonds5

About N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine

N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine (PubChem CID 71451922) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine
PubChem CID71451922
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC NameN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCNCC1
InChIInChI=1S/C20H23ClN4O3S/c1-13-12-25(20-17(13)9-14(21)11-23-20)29(26,27)16-3-4-19(28-2)18(10-16)24-15-5-7-22-8-6-15/h3-4,9-12,15,22,24H,5-8H2,1-2H3
InChIKeyPHGXNVBAVWUXHN-UHFFFAOYSA-N
XLogP3.41
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine?
The IUPAC name of N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine (CID 71451922) is N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine.
What is the SMILES notation for N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine?
The canonical SMILES for N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine is COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCNCC1.
What is the InChIKey of N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine?
The InChIKey is PHGXNVBAVWUXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-13-12-25(20-17(13)9-14(21)11-23-20)29(26,27)16-3-4-19(28-2)18(10-16)24-15-5-7-22-8-6-15/h3-4,9-12,15,22,24H,5-8H2,1-2H3.
What are the key properties of N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine?
N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine has a molecular weight of 434.95 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine is sourced from PubChem (CID 71451922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).