7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole

C19H26ClF3N4O5S — CID 134357802

IUPAC7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole
SMILESC[C@@H](COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(Cl)c3n2C)CC1)NS(N)(=O)=O
InChIInChI=1S/C19H26ClF3N4O5S/c1-10(26-33(24,28)29)8-30-11-3-5-12(6-4-11)32-19-25-17-13(21)7-14(31-9-15(22)23)16(20)18(17)27(19)2/h7,10-12,15,26H,3-6,8-9H2,1-2H3,(H2,24,28,29)/t10-,11?,12?/m0/s1
InChIKeyPNNPENCFDPRSHV-UNXYVOJBSA-N
MW514.95 g/mol
LogP2.90
Rot. Bonds10

About 7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole

7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole (PubChem CID 134357802) has the molecular formula C19H26ClF3N4O5S and a molecular weight of 514.95 g/mol. Its IUPAC name is 7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole.

Molecular Properties

Compound Name7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole
PubChem CID134357802
Molecular FormulaC19H26ClF3N4O5S
Molecular Weight514.95 g/mol
Exact Mass514.13
IUPAC Name7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole
SMILESC[C@@H](COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(Cl)c3n2C)CC1)NS(N)(=O)=O
InChIInChI=1S/C19H26ClF3N4O5S/c1-10(26-33(24,28)29)8-30-11-3-5-12(6-4-11)32-19-25-17-13(21)7-14(31-9-15(22)23)16(20)18(17)27(19)2/h7,10-12,15,26H,3-6,8-9H2,1-2H3,(H2,24,28,29)/t10-,11?,12?/m0/s1
InChIKeyPNNPENCFDPRSHV-UNXYVOJBSA-N
XLogP2.90
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide
CID 122498131
N-[(2S)-1-[4-(4,7-dichloro-6-ethoxy-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122498059
N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide
CID 148841214
N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497914
N-[(2S)-1-[4-[6-(3,3-difluorocyclobutyl)oxy-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497878
(4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one
CID 161305899
N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122498005
N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497814
N-[(2S)-1-[4-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 134357800
N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497871
(4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one
CID 159375943
[(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea
CID 134357666

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole?
The IUPAC name of 7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole (CID 134357802) is 7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole.
What is the SMILES notation for 7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole?
The canonical SMILES for 7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole is C[C@@H](COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(Cl)c3n2C)CC1)NS(N)(=O)=O.
What is the InChIKey of 7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole?
The InChIKey is PNNPENCFDPRSHV-UNXYVOJBSA-N. The full InChI is InChI=1S/C19H26ClF3N4O5S/c1-10(26-33(24,28)29)8-30-11-3-5-12(6-4-11)32-19-25-17-13(21)7-14(31-9-15(22)23)16(20)18(17)27(19)2/h7,10-12,15,26H,3-6,8-9H2,1-2H3,(H2,24,28,29)/t10-,11?,12?/m0/s1.
What are the key properties of 7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole?
7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole has a molecular weight of 514.95 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole is sourced from PubChem (CID 134357802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).