N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine

C20H23ClN4O3S — CID 71462623

IUPACN-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(Cl)cnc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C20H23ClN4O3S/c1-24-8-6-16(7-9-24)23-18-12-17(3-4-19(18)28-2)29(26,27)25-10-5-14-11-15(21)13-22-20(14)25/h3-5,10-13,16,23H,6-9H2,1-2H3
InChIKeyICRUMGYNIBIGBX-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.44
Rot. Bonds5

About N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine

N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine (PubChem CID 71462623) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
PubChem CID71462623
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC NameN-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(Cl)cnc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C20H23ClN4O3S/c1-24-8-6-16(7-9-24)23-18-12-17(3-4-19(18)28-2)29(26,27)25-10-5-14-11-15(21)13-22-20(14)25/h3-5,10-13,16,23H,6-9H2,1-2H3
InChIKeyICRUMGYNIBIGBX-UHFFFAOYSA-N
XLogP3.44
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
CID 71451921
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
N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 67996131
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-(4-chloroanilino)pyrimidin-4-yl]amino]-4-methoxy-N-methylbenzenesulfonamide
CID 68305003
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

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine (CID 71462623) is N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine is COc1ccc(S(=O)(=O)n2ccc3cc(Cl)cnc32)cc1NC1CCN(C)CC1.
What is the InChIKey of N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The InChIKey is ICRUMGYNIBIGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-24-8-6-16(7-9-24)23-18-12-17(3-4-19(18)28-2)29(26,27)25-10-5-14-11-15(21)13-22-20(14)25/h3-5,10-13,16,23H,6-9H2,1-2H3.
What are the key properties of N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine has a molecular weight of 434.95 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 71462623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).