N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide

C26H28BrN3O5S — CID 4844443

IUPACN-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=O)COc2cccc(Br)c2)cc1
InChIInChI=1S/C26H28BrN3O5S/c1-17-8-11-19(26(2,3)4)14-23(17)36(33,34)30-21-12-9-18(10-13-21)25(32)29-28-24(31)16-35-22-7-5-6-20(27)15-22/h5-15,30H,16H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyDCXDZGOMFFHPJF-UHFFFAOYSA-N
MW574.50 g/mol
LogP4.70
Rot. Bonds7

About N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide

N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide (PubChem CID 4844443) has the molecular formula C26H28BrN3O5S and a molecular weight of 574.50 g/mol. Its IUPAC name is N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide
PubChem CID4844443
Molecular FormulaC26H28BrN3O5S
Molecular Weight574.50 g/mol
Exact Mass573.09
IUPAC NameN-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=O)COc2cccc(Br)c2)cc1
InChIInChI=1S/C26H28BrN3O5S/c1-17-8-11-19(26(2,3)4)14-23(17)36(33,34)30-21-12-9-18(10-13-21)25(32)29-28-24(31)16-35-22-7-5-6-20(27)15-22/h5-15,30H,16H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyDCXDZGOMFFHPJF-UHFFFAOYSA-N
XLogP4.70
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
CID 46657389
2-(3-bromophenoxy)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9012584
5-tert-butyl-N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]-2-methylbenzenesulfonamide
CID 2107998
5-tert-butyl-2-methyl-N-[3-[(pyridine-3-carbonylamino)carbamoyl]phenyl]benzenesulfonamide
CID 37119295
N'-[2-(3-bromophenoxy)acetyl]-3,5-dimethoxybenzohydrazide
CID 7921241
5-tert-butyl-N-(4-ethoxyphenyl)-2-methylbenzenesulfonamide
CID 7938594
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 1047378
3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide
CID 46520009
(E)-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-phenylethenesulfonamide
CID 55350825
1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4676675
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
2-anilino-N'-[2-(3-bromophenoxy)acetyl]acetohydrazide
CID 17435498

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide (CID 4844443) is N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NNC(=O)COc2cccc(Br)c2)cc1.
What is the InChIKey of N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide?
The InChIKey is DCXDZGOMFFHPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5S/c1-17-8-11-19(26(2,3)4)14-23(17)36(33,34)30-21-12-9-18(10-13-21)25(32)29-28-24(31)16-35-22-7-5-6-20(27)15-22/h5-15,30H,16H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide?
N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide has a molecular weight of 574.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(3-bromophenoxy)acetyl]amino]carbamoyl]phenyl]-5-tert-butyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 4844443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).