(2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide

C20H18N4O4S — CID 68638586

IUPAC(2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccccc1NC(=O)/C=C1/CCNC(=O)c2[nH]c3ccccc3c21
InChIInChI=1S/C20H18N4O4S/c21-29(27,28)16-8-4-3-7-15(16)23-17(25)11-12-9-10-22-20(26)19-18(12)13-5-1-2-6-14(13)24-19/h1-8,11,24H,9-10H2,(H,22,26)(H,23,25)(H2,21,27,28)/b12-11-
InChIKeyRSAWSCGTFXVAKV-QXMHVHEDSA-N
MW410.46 g/mol
LogP1.97
Rot. Bonds3

About (2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide

(2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide (PubChem CID 68638586) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide
PubChem CID68638586
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name(2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccccc1NC(=O)/C=C1/CCNC(=O)c2[nH]c3ccccc3c21
InChIInChI=1S/C20H18N4O4S/c21-29(27,28)16-8-4-3-7-15(16)23-17(25)11-12-9-10-22-20(26)19-18(12)13-5-1-2-6-14(13)24-19/h1-8,11,24H,9-10H2,(H,22,26)(H,23,25)(H2,21,27,28)/b12-11-
InChIKeyRSAWSCGTFXVAKV-QXMHVHEDSA-N
XLogP1.97
TPSA134.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.97
H-Bond Donors ≤ 54
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 (2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide?
The IUPAC name of (2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide (CID 68638586) is (2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide.
What is the SMILES notation for (2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide?
The canonical SMILES for (2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccccc1NC(=O)/C=C1/CCNC(=O)c2[nH]c3ccccc3c21.
What is the InChIKey of (2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide?
The InChIKey is RSAWSCGTFXVAKV-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H18N4O4S/c21-29(27,28)16-8-4-3-7-15(16)23-17(25)11-12-9-10-22-20(26)19-18(12)13-5-1-2-6-14(13)24-19/h1-8,11,24H,9-10H2,(H,22,26)(H,23,25)(H2,21,27,28)/b12-11-.
What are the key properties of (2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide?
(2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide has a molecular weight of 410.46 g/mol, XLogP of 1.97, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide is sourced from PubChem (CID 68638586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).