3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide

C24H34N4O5S — CID 25235580

IUPAC3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])C1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O
InChIInChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/i1D3,4D2
InChIKeyWIGIZIANZCJQQY-SGEUAGPISA-N
MW495.66 g/mol
LogP3.07
Rot. Bonds8

About 3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide

3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide (PubChem CID 25235580) has the molecular formula C24H34N4O5S and a molecular weight of 495.66 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide
PubChem CID25235580
Molecular FormulaC24H34N4O5S
Molecular Weight495.66 g/mol
Exact Mass495.26
IUPAC Name3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])C1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O
InChIInChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/i1D3,4D2
InChIKeyWIGIZIANZCJQQY-SGEUAGPISA-N
XLogP3.07
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide?
The IUPAC name of 3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide (CID 25235580) is 3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide?
The canonical SMILES for 3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide is [2H]C([2H])([2H])C([2H])([2H])C1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O.
What is the InChIKey of 3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide?
The InChIKey is WIGIZIANZCJQQY-SGEUAGPISA-N. The full InChI is InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/i1D3,4D2.
What are the key properties of 3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide?
3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide has a molecular weight of 495.66 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 25235580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).