2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide

C30H22Cl2F2N8O4S2 — CID 166081350

IUPAC2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
SMILESO=S1(=O)CCN(c2cccc3c2ncn3-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)CC1
InChIInChI=1S/C30H22Cl2F2N8O4S2/c31-17-3-1-6-23(25(17)32)48(45,46)40-19-8-7-18(33)27(26(19)34)39-30-28-20(35-15-36-30)9-10-24(38-28)42-16-37-29-21(4-2-5-22(29)42)41-11-13-47(43,44)14-12-41/h1-10,15-16,40H,11-14H2,(H,35,36,39)
InChIKeyLSXDIRQVNBJSRD-UHFFFAOYSA-N
MW731.59 g/mol
LogP5.73
Rot. Bonds7

About 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide

2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide (PubChem CID 166081350) has the molecular formula C30H22Cl2F2N8O4S2 and a molecular weight of 731.59 g/mol. Its IUPAC name is 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
PubChem CID166081350
Molecular FormulaC30H22Cl2F2N8O4S2
Molecular Weight731.59 g/mol
Exact Mass730.06
IUPAC Name2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
SMILESO=S1(=O)CCN(c2cccc3c2ncn3-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)CC1
InChIInChI=1S/C30H22Cl2F2N8O4S2/c31-17-3-1-6-23(25(17)32)48(45,46)40-19-8-7-18(33)27(26(19)34)39-30-28-20(35-15-36-30)9-10-24(38-28)42-16-37-29-21(4-2-5-22(29)42)41-11-13-47(43,44)14-12-41/h1-10,15-16,40H,11-14H2,(H,35,36,39)
InChIKeyLSXDIRQVNBJSRD-UHFFFAOYSA-N
XLogP5.73
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide (CID 166081350) is 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide is O=S1(=O)CCN(c2cccc3c2ncn3-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)CC1.
What is the InChIKey of 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?
The InChIKey is LSXDIRQVNBJSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F2N8O4S2/c31-17-3-1-6-23(25(17)32)48(45,46)40-19-8-7-18(33)27(26(19)34)39-30-28-20(35-15-36-30)9-10-24(38-28)42-16-37-29-21(4-2-5-22(29)42)41-11-13-47(43,44)14-12-41/h1-10,15-16,40H,11-14H2,(H,35,36,39).
What are the key properties of 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?
2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide has a molecular weight of 731.59 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 166081350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).