N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide

C25H29N3O4S — CID 141056205

IUPACN-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide
SMILESCOc1c(NS(C)(=O)=O)ccc(N(Cc2cccnc2)c2ccccc2)c1OC1CCCC1
InChIInChI=1S/C25H29N3O4S/c1-31-24-22(27-33(2,29)30)14-15-23(25(24)32-21-12-6-7-13-21)28(20-10-4-3-5-11-20)18-19-9-8-16-26-17-19/h3-5,8-11,14-17,21,27H,6-7,12-13,18H2,1-2H3
InChIKeyRHGBKRKKFUMJIQ-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.12
Rot. Bonds9

About N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide

N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide (PubChem CID 141056205) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide
PubChem CID141056205
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide
SMILESCOc1c(NS(C)(=O)=O)ccc(N(Cc2cccnc2)c2ccccc2)c1OC1CCCC1
InChIInChI=1S/C25H29N3O4S/c1-31-24-22(27-33(2,29)30)14-15-23(25(24)32-21-12-6-7-13-21)28(20-10-4-3-5-11-20)18-19-9-8-16-26-17-19/h3-5,8-11,14-17,21,27H,6-7,12-13,18H2,1-2H3
InChIKeyRHGBKRKKFUMJIQ-UHFFFAOYSA-N
XLogP5.12
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide (CID 141056205) is N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide is COc1c(NS(C)(=O)=O)ccc(N(Cc2cccnc2)c2ccccc2)c1OC1CCCC1.
What is the InChIKey of N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide?
The InChIKey is RHGBKRKKFUMJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-31-24-22(27-33(2,29)30)14-15-23(25(24)32-21-12-6-7-13-21)28(20-10-4-3-5-11-20)18-19-9-8-16-26-17-19/h3-5,8-11,14-17,21,27H,6-7,12-13,18H2,1-2H3.
What are the key properties of N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide?
N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopentyloxy-2-methoxy-4-[N-(pyridin-3-ylmethyl)anilino]phenyl]methanesulfonamide is sourced from PubChem (CID 141056205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).