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

C20H24Cl2N4O3S — CID 71451921

IUPACN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCNCC1.Cl
InChIInChI=1S/C20H23ClN4O3S.ClH/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;1H
InChIKeyLDFCQXZZBGLFDG-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.83
Rot. Bonds5

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

N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride (PubChem CID 71451921) has the molecular formula C20H24Cl2N4O3S and a molecular weight of 471.41 g/mol. Its IUPAC name is N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
PubChem CID71451921
Molecular FormulaC20H24Cl2N4O3S
Molecular Weight471.41 g/mol
Exact Mass470.09
IUPAC NameN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCNCC1.Cl
InChIInChI=1S/C20H23ClN4O3S.ClH/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;1H
InChIKeyLDFCQXZZBGLFDG-UHFFFAOYSA-N
XLogP3.83
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 51002362
N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 71494498
N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide
CID 67995988
3-[[6-[(5-chloropyridin-2-yl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 68304251
3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-N-methylbenzenesulfonamide
CID 68304991
3-[[6-[(5-chloropyridin-2-yl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 68305115
4-ethoxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 70648399
N-[2-methoxy-5-(5-methoxypyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine
CID 71451925
N-[5-(5-chloro-3-methylpyrrolo[2,3-c]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71455483
4-methoxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 134150355
4-methoxy-N-[3-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]propyl]benzenesulfonamide
CID 156016377
4-[5-(4-Chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162673033

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;hydrochloride?
The IUPAC name of N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride (CID 71451921) is N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride is COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCNCC1.Cl.
What is the InChIKey of N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride?
The InChIKey is LDFCQXZZBGLFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S.ClH/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;1H.
What are the key properties of N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride?
N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride has a molecular weight of 471.41 g/mol, XLogP of 3.83, 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;hydrochloride is sourced from PubChem (CID 71451921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).