N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C28H33N3O2S — CID 27420723

IUPACN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)CCCC3)N2CCc3ccccc32)cc1
InChIInChI=1S/C28H33N3O2S/c1-30(2)25-14-11-23(12-15-25)28(31-18-17-22-8-5-6-10-27(22)31)20-29-34(32,33)26-16-13-21-7-3-4-9-24(21)19-26/h5-6,8,10-16,19,28-29H,3-4,7,9,17-18,20H2,1-2H3/t28-/m1/s1
InChIKeyFDMNWYCNJDXRAN-MUUNZHRXSA-N
MW475.66 g/mol
LogP4.71
Rot. Bonds7

About N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 27420723) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID27420723
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC NameN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)CCCC3)N2CCc3ccccc32)cc1
InChIInChI=1S/C28H33N3O2S/c1-30(2)25-14-11-23(12-15-25)28(31-18-17-22-8-5-6-10-27(22)31)20-29-34(32,33)26-16-13-21-7-3-4-9-24(21)19-26/h5-6,8,10-16,19,28-29H,3-4,7,9,17-18,20H2,1-2H3/t28-/m1/s1
InChIKeyFDMNWYCNJDXRAN-MUUNZHRXSA-N
XLogP4.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20962715
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 27476571
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 27420734
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]ethanesulfonamide
CID 20962713
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]methanesulfonamide
CID 7498440
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 20962721
2,5-dichloro-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 43956613
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
CID 7498454
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
CID 43956633
5-chloro-N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]thiophene-2-sulfonamide
CID 26792369
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 43956494
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 71803721

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 27420723) is N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)CCCC3)N2CCc3ccccc32)cc1.
What is the InChIKey of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is FDMNWYCNJDXRAN-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-30(2)25-14-11-23(12-15-25)28(31-18-17-22-8-5-6-10-27(22)31)20-29-34(32,33)26-16-13-21-7-3-4-9-24(21)19-26/h5-6,8,10-16,19,28-29H,3-4,7,9,17-18,20H2,1-2H3/t28-/m1/s1.
What are the key properties of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 475.66 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 27420723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).