2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate

C28H26BrNO4S — CID 154721510

IUPAC2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2-c2c(C(=O)OCCBr)ccc3ccccc23)cc1
InChIInChI=1S/C28H26BrNO4S/c1-18-8-11-22(12-9-18)35(32,33)30-25-17-19(2)16-20(3)26(25)27-23-7-5-4-6-21(23)10-13-24(27)28(31)34-15-14-29/h4-13,16-17,30H,14-15H2,1-3H3
InChIKeyUTNBMKFTJKQHSX-UHFFFAOYSA-N
MW552.49 g/mol
LogP6.78
Rot. Bonds7

About 2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate

2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate (PubChem CID 154721510) has the molecular formula C28H26BrNO4S and a molecular weight of 552.49 g/mol. Its IUPAC name is 2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate
PubChem CID154721510
Molecular FormulaC28H26BrNO4S
Molecular Weight552.49 g/mol
Exact Mass551.08
IUPAC Name2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2-c2c(C(=O)OCCBr)ccc3ccccc23)cc1
InChIInChI=1S/C28H26BrNO4S/c1-18-8-11-22(12-9-18)35(32,33)30-25-17-19(2)16-20(3)26(25)27-23-7-5-4-6-21(23)10-13-24(27)28(31)34-15-14-29/h4-13,16-17,30H,14-15H2,1-3H3
InChIKeyUTNBMKFTJKQHSX-UHFFFAOYSA-N
XLogP6.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(4-methylphenyl)sulfonylamino]naphthalene-2-carboxylate
CID 169372846
N-(1-isoquinolin-1-ylnaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 72724173
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]naphthalene-2-carboxylic acid
CID 154721514
methyl 1-(4-methylphenyl)naphthalene-2-carboxylate
CID 139635247
2-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 169370457
ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 2835145
[(4-methylphenyl)sulfonylamino] naphthalene-1-carboxylate
CID 174784380
N-(2-bromonaphthalen-1-yl)-N-methyl-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 135018198
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 43938845
4-bromo-N-(2-hydroxy-3,5-dimethylphenyl)benzenesulfonamide
CID 3689822

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate?
The IUPAC name of 2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate (CID 154721510) is 2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for 2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate?
The canonical SMILES for 2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate is Cc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2-c2c(C(=O)OCCBr)ccc3ccccc23)cc1.
What is the InChIKey of 2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate?
The InChIKey is UTNBMKFTJKQHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO4S/c1-18-8-11-22(12-9-18)35(32,33)30-25-17-19(2)16-20(3)26(25)27-23-7-5-4-6-21(23)10-13-24(27)28(31)34-15-14-29/h4-13,16-17,30H,14-15H2,1-3H3.
What are the key properties of 2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate?
2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate has a molecular weight of 552.49 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 1-[2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 154721510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).