N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide

C26H27N3O2S — CID 4508949

IUPACN-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)NN=Cc2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C26H27N3O2S/c1-20(2)16-21-12-14-24(15-13-21)32(30,31)28-27-17-23-19-29(18-22-8-4-3-5-9-22)26-11-7-6-10-25(23)26/h3-15,17,19-20,28H,16,18H2,1-2H3
InChIKeyLXAPIBVDKDUBHI-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.20
Rot. Bonds8

About N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide

N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 4508949) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID4508949
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)NN=Cc2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C26H27N3O2S/c1-20(2)16-21-12-14-24(15-13-21)32(30,31)28-27-17-23-19-29(18-22-8-4-3-5-9-22)26-11-7-6-10-25(23)26/h3-15,17,19-20,28H,16,18H2,1-2H3
InChIKeyLXAPIBVDKDUBHI-UHFFFAOYSA-N
XLogP5.20
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzylindol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 3641081
N-[(E)-(1-methylindol-3-yl)methylideneamino]benzenesulfonamide
CID 23476860
2-[3-[(Z)-[(4-butylphenyl)sulfonylhydrazinylidene]methyl]indol-1-yl]acetamide
CID 22775976
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
N-(4-chlorophenyl)-2-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]indol-1-yl]acetamide
CID 73346537
4-bromo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzenesulfonamide
CID 110516037
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 23476926
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide
CID 135647683
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide (CID 4508949) is N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)NN=Cc2cn(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is LXAPIBVDKDUBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-20(2)16-21-12-14-24(15-13-21)32(30,31)28-27-17-23-19-29(18-22-8-4-3-5-9-22)26-11-7-6-10-25(23)26/h3-15,17,19-20,28H,16,18H2,1-2H3.
What are the key properties of N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide?
N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylindol-3-yl)methylideneamino]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 4508949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).