4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid

C27H30N2O5S — CID 22501902

IUPAC4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid
SMILESCc1ccc(NC(=O)NC(c2ccc(C(=O)O)cc2)c2ccc(C(C)(C)C)cc2)cc1S(C)(=O)=O
InChIInChI=1S/C27H30N2O5S/c1-17-6-15-22(16-23(17)35(5,33)34)28-26(32)29-24(18-7-9-20(10-8-18)25(30)31)19-11-13-21(14-12-19)27(2,3)4/h6-16,24H,1-5H3,(H,30,31)(H2,28,29,32)
InChIKeyMYUNSHPCVHYUMZ-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.31
Rot. Bonds6

About 4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid

4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid (PubChem CID 22501902) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid
PubChem CID22501902
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid
SMILESCc1ccc(NC(=O)NC(c2ccc(C(=O)O)cc2)c2ccc(C(C)(C)C)cc2)cc1S(C)(=O)=O
InChIInChI=1S/C27H30N2O5S/c1-17-6-15-22(16-23(17)35(5,33)34)28-26(32)29-24(18-7-9-20(10-8-18)25(30)31)19-11-13-21(14-12-19)27(2,3)4/h6-16,24H,1-5H3,(H,30,31)(H2,28,29,32)
InChIKeyMYUNSHPCVHYUMZ-UHFFFAOYSA-N
XLogP5.31
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
2-methyl-2-[4-[(4-methyl-3-methylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 119253841
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50876036
4-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamoyl]benzoic acid
CID 45337189
4-(benzhydrylcarbamoylamino)benzenesulfonic acid
CID 108867379
4-[[3-(methanesulfonamido)-4-methylphenyl]carbamoyl]benzoic acid
CID 146132998
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311113
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-4-methylsulfonylbenzamide
CID 26177688
4-[2-[(3,4-dimethylphenyl)carbamoyl]hydrazinyl]benzoic acid
CID 51062889
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
N-(4-methyl-3-sulfamoylphenyl)-2-(phenylcarbamoylamino)propanamide
CID 55363773

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid (CID 22501902) is 4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid is Cc1ccc(NC(=O)NC(c2ccc(C(=O)O)cc2)c2ccc(C(C)(C)C)cc2)cc1S(C)(=O)=O.
What is the InChIKey of 4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is MYUNSHPCVHYUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-17-6-15-22(16-23(17)35(5,33)34)28-26(32)29-24(18-7-9-20(10-8-18)25(30)31)19-11-13-21(14-12-19)27(2,3)4/h6-16,24H,1-5H3,(H,30,31)(H2,28,29,32).
What are the key properties of 4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid?
4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 494.61 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 22501902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).