N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide

C24H25ClN2O5S — CID 176879048

IUPACN-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide
SMILESCC(Oc1ncc(C(=O)NS(=O)(=O)C(C)(C)C)cc1Cl)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H25ClN2O5S/c1-16(17-9-8-12-20(13-17)32-19-10-6-5-7-11-19)31-23-21(25)14-18(15-26-23)22(28)27-33(29,30)24(2,3)4/h5-16H,1-4H3,(H,27,28)
InChIKeySMSYWBOIBAVBCL-UHFFFAOYSA-N
MW488.99 g/mol
LogP5.53
Rot. Bonds7

About N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide

N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide (PubChem CID 176879048) has the molecular formula C24H25ClN2O5S and a molecular weight of 488.99 g/mol. Its IUPAC name is N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide
PubChem CID176879048
Molecular FormulaC24H25ClN2O5S
Molecular Weight488.99 g/mol
Exact Mass488.12
IUPAC NameN-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide
SMILESCC(Oc1ncc(C(=O)NS(=O)(=O)C(C)(C)C)cc1Cl)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H25ClN2O5S/c1-16(17-9-8-12-20(13-17)32-19-10-6-5-7-11-19)31-23-21(25)14-18(15-26-23)22(28)27-33(29,30)24(2,3)4/h5-16H,1-4H3,(H,27,28)
InChIKeySMSYWBOIBAVBCL-UHFFFAOYSA-N
XLogP5.53
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide?
The IUPAC name of N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide (CID 176879048) is N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide is CC(Oc1ncc(C(=O)NS(=O)(=O)C(C)(C)C)cc1Cl)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is SMSYWBOIBAVBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S/c1-16(17-9-8-12-20(13-17)32-19-10-6-5-7-11-19)31-23-21(25)14-18(15-26-23)22(28)27-33(29,30)24(2,3)4/h5-16H,1-4H3,(H,27,28).
What are the key properties of N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide?
N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 488.99 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-5-chloro-6-[1-(3-phenoxyphenyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 176879048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).