N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide

C26H29ClN4O4S — CID 167703667

IUPACN-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccc(NS(C)(=O)=O)nc3N)cc2)cc1C#N
InChIInChI=1S/C26H29ClN4O4S/c1-5-12-34-24-18(15-28)13-20(14-22(24)27)26(2,3)19-7-9-21(10-8-19)35-16-17-6-11-23(30-25(17)29)31-36(4,32)33/h6-11,13-14H,5,12,16H2,1-4H3,(H3,29,30,31)
InChIKeyYTZUULJIIPQELX-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.25
Rot. Bonds10

About N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide

N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 167703667) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide
PubChem CID167703667
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC NameN-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccc(NS(C)(=O)=O)nc3N)cc2)cc1C#N
InChIInChI=1S/C26H29ClN4O4S/c1-5-12-34-24-18(15-28)13-20(14-22(24)27)26(2,3)19-7-9-21(10-8-19)35-16-17-6-11-23(30-25(17)29)31-36(4,32)33/h6-11,13-14H,5,12,16H2,1-4H3,(H3,29,30,31)
InChIKeyYTZUULJIIPQELX-UHFFFAOYSA-N
XLogP5.25
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide (CID 167703667) is N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccc(NS(C)(=O)=O)nc3N)cc2)cc1C#N.
What is the InChIKey of N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is YTZUULJIIPQELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-5-12-34-24-18(15-28)13-20(14-22(24)27)26(2,3)19-7-9-21(10-8-19)35-16-17-6-11-23(30-25(17)29)31-36(4,32)33/h6-11,13-14H,5,12,16H2,1-4H3,(H3,29,30,31).
What are the key properties of N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide?
N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 529.06 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 167703667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).