3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid

C20H23NO4S — CID 70278660

IUPAC3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2C=CC(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-14-5-9-17(10-6-14)26(24,25)21-18-11-8-16(20(2,3)4)13-15(18)7-12-19(22)23/h5-13,21H,1-4H3,(H,22,23)
InChIKeyVWIYAKXAEHDLLV-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.19
Rot. Bonds5

About 3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid

3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 70278660) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID70278660
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2C=CC(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-14-5-9-17(10-6-14)26(24,25)21-18-11-8-16(20(2,3)4)13-15(18)7-12-19(22)23/h5-13,21H,1-4H3,(H,22,23)
InChIKeyVWIYAKXAEHDLLV-UHFFFAOYSA-N
XLogP4.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
CID 70280220
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide
CID 59469562
5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
CID 24762558
N-tert-butyl-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 102223921
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid
CID 22986806
tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372622
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
N-(4-bromo-2-methylphenyl)-4-tert-butylbenzenesulfonamide
CID 22774646
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid (CID 70278660) is 3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2C=CC(=O)O)cc1.
What is the InChIKey of 3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is VWIYAKXAEHDLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14-5-9-17(10-6-14)26(24,25)21-18-11-8-16(20(2,3)4)13-15(18)7-12-19(22)23/h5-13,21H,1-4H3,(H,22,23).
What are the key properties of 3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 373.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70278660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).