N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide

C29H37ClFNO5SSi — CID 170568499

IUPACN-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1c(Cl)cc(CO)cc1S(=O)(=O)Nc1cc(-c2ccccc2CCCO[Si](C)(C)C(C)(C)C)ccc1F
InChIInChI=1S/C29H37ClFNO5SSi/c1-29(2,3)39(5,6)37-15-9-11-21-10-7-8-12-23(21)22-13-14-25(31)26(18-22)32-38(34,35)27-17-20(19-33)16-24(30)28(27)36-4/h7-8,10,12-14,16-18,32-33H,9,11,15,19H2,1-6H3
InChIKeyGAJFCOLPHYTIOQ-UHFFFAOYSA-N
MW594.22 g/mol
LogP7.40
Rot. Bonds11

About N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide

N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide (PubChem CID 170568499) has the molecular formula C29H37ClFNO5SSi and a molecular weight of 594.22 g/mol. Its IUPAC name is N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide
PubChem CID170568499
Molecular FormulaC29H37ClFNO5SSi
Molecular Weight594.22 g/mol
Exact Mass593.18
IUPAC NameN-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1c(Cl)cc(CO)cc1S(=O)(=O)Nc1cc(-c2ccccc2CCCO[Si](C)(C)C(C)(C)C)ccc1F
InChIInChI=1S/C29H37ClFNO5SSi/c1-29(2,3)39(5,6)37-15-9-11-21-10-7-8-12-23(21)22-13-14-25(31)26(18-22)32-38(34,35)27-17-20(19-33)16-24(30)28(27)36-4/h7-8,10,12-14,16-18,32-33H,9,11,15,19H2,1-6H3
InChIKeyGAJFCOLPHYTIOQ-UHFFFAOYSA-N
XLogP7.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.22
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid
CID 170315108
[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenyl] propanoate
CID 146545966
methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate
CID 170568475
2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetamide
CID 146545931
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
[2-chloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-[hydroxy(methoxy)methyl]phenyl] propanoate
CID 146601077
4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid
CID 23117203
tert-butyl-[3-(2-chloro-6-fluorophenoxy)propoxy]-dimethylsilane
CID 141107768
2-fluoro-4-(2-fluorophenyl)-1-(3-methoxypropyl)benzene
CID 59931454
2-[3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060143
N-(5-chloro-2-fluorophenyl)-2-hydroxybenzenesulfonamide
CID 81241185

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide (CID 170568499) is N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide is COc1c(Cl)cc(CO)cc1S(=O)(=O)Nc1cc(-c2ccccc2CCCO[Si](C)(C)C(C)(C)C)ccc1F.
What is the InChIKey of N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The InChIKey is GAJFCOLPHYTIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFNO5SSi/c1-29(2,3)39(5,6)37-15-9-11-21-10-7-8-12-23(21)22-13-14-25(31)26(18-22)32-38(34,35)27-17-20(19-33)16-24(30)28(27)36-4/h7-8,10,12-14,16-18,32-33H,9,11,15,19H2,1-6H3.
What are the key properties of N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide?
N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide has a molecular weight of 594.22 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2-fluorophenyl]-3-chloro-5-(hydroxymethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 170568499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).