1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one

C22H25ClFN5O3S — CID 170067255

IUPAC1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one
SMILES[H]N=S(N)(=O)c1cc(F)c(-c2nc3cc(C)ccc3n2C[C@H]2CN(C(=O)CC)CCO2)c(Cl)c1
InChIInChI=1S/C22H25ClFN5O3S/c1-3-20(30)28-6-7-32-14(11-28)12-29-19-5-4-13(2)8-18(19)27-22(29)21-16(23)9-15(10-17(21)24)33(25,26)31/h4-5,8-10,14H,3,6-7,11-12H2,1-2H3,(H3,25,26,31)/t14-/m1/s1
InChIKeyDTYUIIVIOUYBKM-CQSZACIVSA-N
MW493.99 g/mol
LogP3.72
Rot. Bonds5

About 1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one

1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one (PubChem CID 170067255) has the molecular formula C22H25ClFN5O3S and a molecular weight of 493.99 g/mol. Its IUPAC name is 1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one
PubChem CID170067255
Molecular FormulaC22H25ClFN5O3S
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Name1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one
SMILES[H]N=S(N)(=O)c1cc(F)c(-c2nc3cc(C)ccc3n2C[C@H]2CN(C(=O)CC)CCO2)c(Cl)c1
InChIInChI=1S/C22H25ClFN5O3S/c1-3-20(30)28-6-7-32-14(11-28)12-29-19-5-4-13(2)8-18(19)27-22(29)21-16(23)9-15(10-17(21)24)33(25,26)31/h4-5,8-10,14H,3,6-7,11-12H2,1-2H3,(H3,25,26,31)/t14-/m1/s1
InChIKeyDTYUIIVIOUYBKM-CQSZACIVSA-N
XLogP3.72
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide
CID 170067187
methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate
CID 163637708
CID 174095072
CID 174095072
1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one
CID 162729015
1-[3,5-difluoro-4-[7-methyl-3-[[(2S)-4-propanoylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]phenyl]pyrrolidin-2-one
CID 162354662
1-[2-(chloromethyl)morpholin-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 81210812
methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
CID 162729034
(2R)-2-[(2-chloro-4-sulfamoylanilino)methyl]-N-ethyl-N-methylmorpholine-4-carboxamide
CID 124565593
(2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175437897
tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate
CID 156827778
(4-chloroquinolin-2-yl)-(2-ethylmorpholin-4-yl)methanone
CID 63375773
2-[[2-(4-bromo-2-chloro-6-fluorophenyl)-6-fluoro-5-methylbenzimidazol-1-yl]methyl]morpholine
CID 162729033

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one (CID 170067255) is 1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one is [H]N=S(N)(=O)c1cc(F)c(-c2nc3cc(C)ccc3n2C[C@H]2CN(C(=O)CC)CCO2)c(Cl)c1.
What is the InChIKey of 1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one?
The InChIKey is DTYUIIVIOUYBKM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClFN5O3S/c1-3-20(30)28-6-7-32-14(11-28)12-29-19-5-4-13(2)8-18(19)27-22(29)21-16(23)9-15(10-17(21)24)33(25,26)31/h4-5,8-10,14H,3,6-7,11-12H2,1-2H3,(H3,25,26,31)/t14-/m1/s1.
What are the key properties of 1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one?
1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one has a molecular weight of 493.99 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 170067255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).