1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide

C28H44N2O3S — CID 66562538

IUPAC1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NCCO)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C28H44N2O3S/c1-20-26(34(32,33)29-13-14-31)18-25(30(20)19-21-11-9-8-10-12-21)22-15-23(27(2,3)4)17-24(16-22)28(5,6)7/h15-18,21,29,31H,8-14,19H2,1-7H3
InChIKeyOLCHQIAPBFUJIH-UHFFFAOYSA-N
MW488.74 g/mol
LogP5.91
Rot. Bonds7

About 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide

1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide (PubChem CID 66562538) has the molecular formula C28H44N2O3S and a molecular weight of 488.74 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide
PubChem CID66562538
Molecular FormulaC28H44N2O3S
Molecular Weight488.74 g/mol
Exact Mass488.31
IUPAC Name1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(=O)(=O)NCCO)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C28H44N2O3S/c1-20-26(34(32,33)29-13-14-31)18-25(30(20)19-21-11-9-8-10-12-21)22-15-23(27(2,3)4)17-24(16-22)28(5,6)7/h15-18,21,29,31H,8-14,19H2,1-7H3
InChIKeyOLCHQIAPBFUJIH-UHFFFAOYSA-N
XLogP5.91
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide?
The IUPAC name of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide (CID 66562538) is 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide is Cc1c(S(=O)(=O)NCCO)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide?
The InChIKey is OLCHQIAPBFUJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O3S/c1-20-26(34(32,33)29-13-14-31)18-25(30(20)19-21-11-9-8-10-12-21)22-15-23(27(2,3)4)17-24(16-22)28(5,6)7/h15-18,21,29,31H,8-14,19H2,1-7H3.
What are the key properties of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide?
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide has a molecular weight of 488.74 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-N-(2-hydroxyethyl)-2-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 66562538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).