3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide

C29H31F2N5O5S — CID 142797039

IUPAC3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)CCOc1ccc(C(N)=O)c(NC2CCOCC2)c1-c1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C29H31F2N5O5S/c1-36(2)9-12-41-25-6-4-22(29(32)37)27(33-19-7-10-40-11-8-19)26(25)28-23-16-20(3-5-24(23)34-35-28)42(38,39)21-14-17(30)13-18(31)15-21/h3-6,13-16,19,33H,7-12H2,1-2H3,(H2,32,37)(H,34,35)
InChIKeyJNHGSUIFOZXFRO-UHFFFAOYSA-N
MW599.66 g/mol
LogP3.97
Rot. Bonds10

About 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide

3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide (PubChem CID 142797039) has the molecular formula C29H31F2N5O5S and a molecular weight of 599.66 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide
PubChem CID142797039
Molecular FormulaC29H31F2N5O5S
Molecular Weight599.66 g/mol
Exact Mass599.20
IUPAC Name3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)CCOc1ccc(C(N)=O)c(NC2CCOCC2)c1-c1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C29H31F2N5O5S/c1-36(2)9-12-41-25-6-4-22(29(32)37)27(33-19-7-10-40-11-8-19)26(25)28-23-16-20(3-5-24(23)34-35-28)42(38,39)21-14-17(30)13-18(31)15-21/h3-6,13-16,19,33H,7-12H2,1-2H3,(H2,32,37)(H,34,35)
InChIKeyJNHGSUIFOZXFRO-UHFFFAOYSA-N
XLogP3.97
TPSA139.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide (CID 142797039) is 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide is CN(C)CCOc1ccc(C(N)=O)c(NC2CCOCC2)c1-c1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.
What is the InChIKey of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide?
The InChIKey is JNHGSUIFOZXFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O5S/c1-36(2)9-12-41-25-6-4-22(29(32)37)27(33-19-7-10-40-11-8-19)26(25)28-23-16-20(3-5-24(23)34-35-28)42(38,39)21-14-17(30)13-18(31)15-21/h3-6,13-16,19,33H,7-12H2,1-2H3,(H2,32,37)(H,34,35).
What are the key properties of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide?
3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide has a molecular weight of 599.66 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 142797039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).