tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate

C30H34ClF2N5O7S — CID 174144158

IUPACtert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate
SMILESCOc1c(Cl)cc(C(=O)NN=CN(C)C)cc1S(=O)(=O)Nc1cc(-c2ccccc2OCCNC(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C30H34ClF2N5O7S/c1-30(2,3)45-29(40)34-11-12-44-25-10-8-7-9-19(25)20-15-24(23(33)16-22(20)32)37-46(41,42)26-14-18(13-21(31)27(26)43-6)28(39)36-35-17-38(4)5/h7-10,13-17,37H,11-12H2,1-6H3,(H,34,40)(H,36,39)
InChIKeyAJGSFUMWBHFMQF-UHFFFAOYSA-N
MW682.15 g/mol
LogP5.23
Rot. Bonds12

About tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate (PubChem CID 174144158) has the molecular formula C30H34ClF2N5O7S and a molecular weight of 682.15 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate
PubChem CID174144158
Molecular FormulaC30H34ClF2N5O7S
Molecular Weight682.15 g/mol
Exact Mass681.18
IUPAC Nametert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate
SMILESCOc1c(Cl)cc(C(=O)NN=CN(C)C)cc1S(=O)(=O)Nc1cc(-c2ccccc2OCCNC(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C30H34ClF2N5O7S/c1-30(2,3)45-29(40)34-11-12-44-25-10-8-7-9-19(25)20-15-24(23(33)16-22(20)32)37-46(41,42)26-14-18(13-21(31)27(26)43-6)28(39)36-35-17-38(4)5/h7-10,13-17,37H,11-12H2,1-6H3,(H,34,40)(H,36,39)
InChIKeyAJGSFUMWBHFMQF-UHFFFAOYSA-N
XLogP5.23
TPSA147.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.15
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate
CID 170315165
3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 170315224
methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate
CID 170568475
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid
CID 170315108
tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
CID 142702396
ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
CID 146545997
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxy-N-methylbenzamide
CID 146545980
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429
ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate
CID 177365329

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate (CID 174144158) is tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate is COc1c(Cl)cc(C(=O)NN=CN(C)C)cc1S(=O)(=O)Nc1cc(-c2ccccc2OCCNC(=O)OC(C)(C)C)c(F)cc1F.
What is the InChIKey of tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate?
The InChIKey is AJGSFUMWBHFMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N5O7S/c1-30(2,3)45-29(40)34-11-12-44-25-10-8-7-9-19(25)20-15-24(23(33)16-22(20)32)37-46(41,42)26-14-18(13-21(31)27(26)43-6)28(39)36-35-17-38(4)5/h7-10,13-17,37H,11-12H2,1-6H3,(H,34,40)(H,36,39).
What are the key properties of tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate has a molecular weight of 682.15 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 174144158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).