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

C21H25ClN4O3S — CID 51002362

IUPACN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C21H25ClN4O3S/c1-14-13-26(21-18(14)10-15(22)12-23-21)30(27,28)17-4-5-20(29-3)19(11-17)24-16-6-8-25(2)9-7-16/h4-5,10-13,16,24H,6-9H2,1-3H3
InChIKeyXRDVQWJPAZZLKN-UHFFFAOYSA-N
MW448.98 g/mol
LogP3.75
Rot. Bonds5

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

N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine (PubChem CID 51002362) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
PubChem CID51002362
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC NameN-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C21H25ClN4O3S/c1-14-13-26(21-18(14)10-15(22)12-23-21)30(27,28)17-4-5-20(29-3)19(11-17)24-16-6-8-25(2)9-7-16/h4-5,10-13,16,24H,6-9H2,1-3H3
InChIKeyXRDVQWJPAZZLKN-UHFFFAOYSA-N
XLogP3.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.75
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]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
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]-1-methylpiperidin-4-amine?
The IUPAC name of N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine (CID 51002362) is N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine is COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1.
What is the InChIKey of N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The InChIKey is XRDVQWJPAZZLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-14-13-26(21-18(14)10-15(22)12-23-21)30(27,28)17-4-5-20(29-3)19(11-17)24-16-6-8-25(2)9-7-16/h4-5,10-13,16,24H,6-9H2,1-3H3.
What are the key properties of N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine?
N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine has a molecular weight of 448.98 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 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]-1-methylpiperidin-4-amine is sourced from PubChem (CID 51002362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).