tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate

C22H24N2O4S — CID 56839230

IUPACtert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2cccn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H24N2O4S/c1-16-11-13-17(14-12-16)29(26,27)23-19-9-6-5-8-18(19)20-10-7-15-24(20)21(25)28-22(2,3)4/h5-15,23H,1-4H3
InChIKeyLQYMIGQPNKSCIH-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate

tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate (PubChem CID 56839230) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate
PubChem CID56839230
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nametert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2cccn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H24N2O4S/c1-16-11-13-17(14-12-16)29(26,27)23-19-9-6-5-8-18(19)20-10-7-15-24(20)21(25)28-22(2,3)4/h5-15,23H,1-4H3
InChIKeyLQYMIGQPNKSCIH-UHFFFAOYSA-N
XLogP5.05
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate (CID 56839230) is tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate is Cc1ccc(S(=O)(=O)Nc2ccccc2-c2cccn2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate?
The InChIKey is LQYMIGQPNKSCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-16-11-13-17(14-12-16)29(26,27)23-19-9-6-5-8-18(19)20-10-7-15-24(20)21(25)28-22(2,3)4/h5-15,23H,1-4H3.
What are the key properties of tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 56839230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).