N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide

C23H28N2O3S — CID 2309360

IUPACN,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C23H28N2O3S/c1-6-25(7-2)29(27,28)18-12-10-11-17(15-18)21(26)16-22-23(3,4)19-13-8-9-14-20(19)24(22)5/h8-16H,6-7H2,1-5H3/b22-16+
InChIKeyKCIHGOYYVGCCKT-CJLVFECKSA-N
MW412.56 g/mol
LogP4.21
Rot. Bonds6

About N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide

N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide (PubChem CID 2309360) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide
PubChem CID2309360
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC NameN,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C23H28N2O3S/c1-6-25(7-2)29(27,28)18-12-10-11-17(15-18)21(26)16-22-23(3,4)19-13-8-9-14-20(19)24(22)5/h8-16H,6-7H2,1-5H3/b22-16+
InChIKeyKCIHGOYYVGCCKT-CJLVFECKSA-N
XLogP4.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide (CID 2309360) is N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1.
What is the InChIKey of N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide?
The InChIKey is KCIHGOYYVGCCKT-CJLVFECKSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-6-25(7-2)29(27,28)18-12-10-11-17(15-18)21(26)16-22-23(3,4)19-13-8-9-14-20(19)24(22)5/h8-16H,6-7H2,1-5H3/b22-16+.
What are the key properties of N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide?
N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide has a molecular weight of 412.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]benzenesulfonamide is sourced from PubChem (CID 2309360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).