N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide

C20H22N2O4S — CID 40542239

IUPACN-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H](O)Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C20H22N2O4S/c1-15-7-9-18(10-8-15)27(25,26)21(2)12-17(24)13-22-11-16(14-23)19-5-3-4-6-20(19)22/h3-11,14,17,24H,12-13H2,1-2H3/t17-/m0/s1
InChIKeyQCYPTICLOSMUBZ-KRWDZBQOSA-N
MW386.47 g/mol
LogP2.44
Rot. Bonds7

About N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide

N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 40542239) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide
PubChem CID40542239
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H](O)Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C20H22N2O4S/c1-15-7-9-18(10-8-15)27(25,26)21(2)12-17(24)13-22-11-16(14-23)19-5-3-4-6-20(19)22/h3-11,14,17,24H,12-13H2,1-2H3/t17-/m0/s1
InChIKeyQCYPTICLOSMUBZ-KRWDZBQOSA-N
XLogP2.44
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-formylindol-1-yl)-2-hydroxypropyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 18560750
1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde
CID 40542280
tert-butyl-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropyl]azanium
CID 2147197
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide
CID 2136151
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-ethyl-4-methylbenzenesulfonamide
CID 983506
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 983510
1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde
CID 7372032
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1320921
4-chloro-N-(furan-2-ylmethyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]benzenesulfonamide
CID 18590176
N-[(2S)-3-carbazol-9-yl-2-hydroxypropyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 40774094
N-[2-hydroxy-3-(propan-2-ylamino)propyl]-N,4-dimethylbenzenesulfonamide
CID 71779617

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide (CID 40542239) is N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C[C@H](O)Cn2cc(C=O)c3ccccc32)cc1.
What is the InChIKey of N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is QCYPTICLOSMUBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-15-7-9-18(10-8-15)27(25,26)21(2)12-17(24)13-22-11-16(14-23)19-5-3-4-6-20(19)22/h3-11,14,17,24H,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide?
N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 386.47 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3-formylindol-1-yl)-2-hydroxypropyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 40542239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).