2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide

C31H28N4O4S — CID 135622180

IUPAC2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H28N4O4S/c1-34(2)28(36)21-35(40(38,39)25-13-7-4-8-14-25)24-19-17-23(18-20-24)32-30(22-11-5-3-6-12-22)29-26-15-9-10-16-27(26)33-31(29)37/h3-20,33,37H,21H2,1-2H3/b32-30+
InChIKeyGUQKSBBFNDWNOX-NHQGMKOOSA-N
MW552.66 g/mol
LogP5.33
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide

2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide (PubChem CID 135622180) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide
PubChem CID135622180
Molecular FormulaC31H28N4O4S
Molecular Weight552.66 g/mol
Exact Mass552.18
IUPAC Name2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H28N4O4S/c1-34(2)28(36)21-35(40(38,39)25-13-7-4-8-14-25)24-19-17-23(18-20-24)32-30(22-11-5-3-6-12-22)29-26-15-9-10-16-27(26)33-31(29)37/h3-20,33,37H,21H2,1-2H3/b32-30+
InChIKeyGUQKSBBFNDWNOX-NHQGMKOOSA-N
XLogP5.33
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide (CID 135622180) is 2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide is CN(C)C(=O)CN(c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide?
The InChIKey is GUQKSBBFNDWNOX-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-34(2)28(36)21-35(40(38,39)25-13-7-4-8-14-25)24-19-17-23(18-20-24)32-30(22-11-5-3-6-12-22)29-26-15-9-10-16-27(26)33-31(29)37/h3-20,33,37H,21H2,1-2H3/b32-30+.
What are the key properties of 2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide?
2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide has a molecular weight of 552.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]anilino]-N,N-dimethylacetamide is sourced from PubChem (CID 135622180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).