N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide

C24H31N3O5S — CID 90415361

IUPACN-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(OC2CCC(OC)CC2)c(-c2cn(C)c3c(OC)nccc23)c1
InChIInChI=1S/C24H31N3O5S/c1-5-33(28,29)26-16-6-11-22(32-18-9-7-17(30-3)8-10-18)20(14-16)21-15-27(2)23-19(21)12-13-25-24(23)31-4/h6,11-15,17-18,26H,5,7-10H2,1-4H3
InChIKeyVJTLPAASHXAVOX-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.35
Rot. Bonds8

About N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide

N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide (PubChem CID 90415361) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide
PubChem CID90415361
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC NameN-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(OC2CCC(OC)CC2)c(-c2cn(C)c3c(OC)nccc23)c1
InChIInChI=1S/C24H31N3O5S/c1-5-33(28,29)26-16-6-11-22(32-18-9-7-17(30-3)8-10-18)20(14-16)21-15-27(2)23-19(21)12-13-25-24(23)31-4/h6,11-15,17-18,26H,5,7-10H2,1-4H3
InChIKeyVJTLPAASHXAVOX-UHFFFAOYSA-N
XLogP4.35
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide (CID 90415361) is N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(OC2CCC(OC)CC2)c(-c2cn(C)c3c(OC)nccc23)c1.
What is the InChIKey of N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide?
The InChIKey is VJTLPAASHXAVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-5-33(28,29)26-16-6-11-22(32-18-9-7-17(30-3)8-10-18)20(14-16)21-15-27(2)23-19(21)12-13-25-24(23)31-4/h6,11-15,17-18,26H,5,7-10H2,1-4H3.
What are the key properties of N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide?
N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxycyclohexyl)oxy-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 90415361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).