3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide

C35H36F2N4O5S — CID 166769614

IUPAC3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)ccn4c3CC3CNCCO3)c(F)c2)cc1
InChIInChI=1S/C35H36F2N4O5S/c1-23-12-14-41-32(17-28-20-38-13-15-46-28)35(39-33(41)16-23)34-30(36)18-29(19-31(34)37)47(42,43)40(21-24-4-8-26(44-2)9-5-24)22-25-6-10-27(45-3)11-7-25/h4-12,14,16,18-19,28,38H,13,15,17,20-22H2,1-3H3
InChIKeyFBWIJWGHPYZZHC-UHFFFAOYSA-N
MW662.76 g/mol
LogP5.53
Rot. Bonds11

About 3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide

3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide (PubChem CID 166769614) has the molecular formula C35H36F2N4O5S and a molecular weight of 662.76 g/mol. Its IUPAC name is 3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide
PubChem CID166769614
Molecular FormulaC35H36F2N4O5S
Molecular Weight662.76 g/mol
Exact Mass662.24
IUPAC Name3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)ccn4c3CC3CNCCO3)c(F)c2)cc1
InChIInChI=1S/C35H36F2N4O5S/c1-23-12-14-41-32(17-28-20-38-13-15-46-28)35(39-33(41)16-23)34-30(36)18-29(19-31(34)37)47(42,43)40(21-24-4-8-26(44-2)9-5-24)22-25-6-10-27(45-3)11-7-25/h4-12,14,16,18-19,28,38H,13,15,17,20-22H2,1-3H3
InChIKeyFBWIJWGHPYZZHC-UHFFFAOYSA-N
XLogP5.53
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide (CID 166769614) is 3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)ccn4c3CC3CNCCO3)c(F)c2)cc1.
What is the InChIKey of 3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide?
The InChIKey is FBWIJWGHPYZZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N4O5S/c1-23-12-14-41-32(17-28-20-38-13-15-46-28)35(39-33(41)16-23)34-30(36)18-29(19-31(34)37)47(42,43)40(21-24-4-8-26(44-2)9-5-24)22-25-6-10-27(45-3)11-7-25/h4-12,14,16,18-19,28,38H,13,15,17,20-22H2,1-3H3.
What are the key properties of 3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide?
3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide has a molecular weight of 662.76 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzenesulfonamide is sourced from PubChem (CID 166769614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).