5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid

C27H22N2O5S — CID 22724924

IUPAC5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
SMILESC/C(=C/C(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C27H22N2O5S/c1-18(20-12-11-19-7-5-6-8-21(19)16-20)15-26(30)28-25-14-13-22(17-24(25)27(31)32)29-35(33,34)23-9-3-2-4-10-23/h2-17,29H,1H3,(H,28,30)(H,31,32)/b18-15-
InChIKeyOTVDONIVTDYRQS-SDXDJHTJSA-N
MW486.55 g/mol
LogP5.38
Rot. Bonds7

About 5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid

5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid (PubChem CID 22724924) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
PubChem CID22724924
Molecular FormulaC27H22N2O5S
Molecular Weight486.55 g/mol
Exact Mass486.12
IUPAC Name5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
SMILESC/C(=C/C(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C27H22N2O5S/c1-18(20-12-11-19-7-5-6-8-21(19)16-20)15-26(30)28-25-14-13-22(17-24(25)27(31)32)29-35(33,34)23-9-3-2-4-10-23/h2-17,29H,1H3,(H,28,30)(H,31,32)/b18-15-
InChIKeyOTVDONIVTDYRQS-SDXDJHTJSA-N
XLogP5.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
CID 85040490
5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 22724758
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
3-(benzenesulfonamido)-N-naphthalen-2-ylbenzamide
CID 41448840
4-[[2-(benzenesulfonamido)-5-fluorobenzoyl]amino]benzoic acid
CID 12017257
2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
CID 68881859
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
N'-(benzenesulfonyl)naphthalene-2-carbohydrazide
CID 91444236
3-[(4-methylphenyl)sulfonylamino]-N-naphthalen-2-ylbenzamide
CID 9412821
2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid
CID 151020051
6-[(3,5-dimethylphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 58497045
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid (CID 22724924) is 5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid is C/C(=C/C(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid?
The InChIKey is OTVDONIVTDYRQS-SDXDJHTJSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-18(20-12-11-19-7-5-6-8-21(19)16-20)15-26(30)28-25-14-13-22(17-24(25)27(31)32)29-35(33,34)23-9-3-2-4-10-23/h2-17,29H,1H3,(H,28,30)(H,31,32)/b18-15-.
What are the key properties of 5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid?
5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid has a molecular weight of 486.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 22724924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).