N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide

C25H29N3O5S — CID 59426319

IUPACN-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC[C@@H](O)CO)cc3n2C2CCC2)cc1
InChIInChI=1S/C25H29N3O5S/c1-2-12-34(31,32)27-18-8-6-17(7-9-18)25-23(14-26)22-11-10-21(33-16-20(30)15-29)13-24(22)28(25)19-4-3-5-19/h6-11,13,19-20,27,29-30H,2-5,12,15-16H2,1H3/t20-/m0/s1
InChIKeyFPIJLSFVAVNTAI-FQEVSTJZSA-N
MW483.59 g/mol
LogP3.79
Rot. Bonds10

About N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide

N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide (PubChem CID 59426319) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide
PubChem CID59426319
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC NameN-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC[C@@H](O)CO)cc3n2C2CCC2)cc1
InChIInChI=1S/C25H29N3O5S/c1-2-12-34(31,32)27-18-8-6-17(7-9-18)25-23(14-26)22-11-10-21(33-16-20(30)15-29)13-24(22)28(25)19-4-3-5-19/h6-11,13,19-20,27,29-30H,2-5,12,15-16H2,1H3/t20-/m0/s1
InChIKeyFPIJLSFVAVNTAI-FQEVSTJZSA-N
XLogP3.79
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]cyclopropanesulfonamide
CID 25051841
N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide
CID 59424983
N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide
CID 89344177
1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile
CID 143510959
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
3-chloro-N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]propane-1-sulfonamide;3-chloro-N-[4-[3-cyano-6-(difluoromethoxy)-1-ethylindol-2-yl]phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]cyclopropanesulfonamide;N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]propane-1-sulfonamide;N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]propane-2-sulfonamide;N-[4-[3-cyano-6-(difluoromethoxy)-1-ethylindol-2-yl]phenyl]propane-2-sulfonamide
CID 158802782
N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide
CID 59430651
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea
CID 59425011
N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide
CID 59426031

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide (CID 59426319) is N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC[C@@H](O)CO)cc3n2C2CCC2)cc1.
What is the InChIKey of N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide?
The InChIKey is FPIJLSFVAVNTAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-2-12-34(31,32)27-18-8-6-17(7-9-18)25-23(14-26)22-11-10-21(33-16-20(30)15-29)13-24(22)28(25)19-4-3-5-19/h6-11,13,19-20,27,29-30H,2-5,12,15-16H2,1H3/t20-/m0/s1.
What are the key properties of N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide?
N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide has a molecular weight of 483.59 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 59426319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).