2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole

C21H28ClNO2S — CID 58125664

IUPAC2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=NC(c3cccc(Cl)c3)=CC2)CC1
InChIInChI=1S/C21H28ClNO2S/c1-21(2,3)26(24,25)14-15-7-9-16(10-8-15)19-11-12-20(23-19)17-5-4-6-18(22)13-17/h4-6,12-13,15-16H,7-11,14H2,1-3H3
InChIKeyRNUDWHMJKFLJMX-UHFFFAOYSA-N
MW393.98 g/mol
LogP5.55
Rot. Bonds4

About 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole

2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole (PubChem CID 58125664) has the molecular formula C21H28ClNO2S and a molecular weight of 393.98 g/mol. Its IUPAC name is 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole.

Molecular Properties

Compound Name2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole
PubChem CID58125664
Molecular FormulaC21H28ClNO2S
Molecular Weight393.98 g/mol
Exact Mass393.15
IUPAC Name2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=NC(c3cccc(Cl)c3)=CC2)CC1
InChIInChI=1S/C21H28ClNO2S/c1-21(2,3)26(24,25)14-15-7-9-16(10-8-15)19-11-12-20(23-19)17-5-4-6-18(22)13-17/h4-6,12-13,15-16H,7-11,14H2,1-3H3
InChIKeyRNUDWHMJKFLJMX-UHFFFAOYSA-N
XLogP5.55
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.98
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole?
The IUPAC name of 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole (CID 58125664) is 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole.
What is the SMILES notation for 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole?
The canonical SMILES for 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole is CC(C)(C)S(=O)(=O)CC1CCC(C2=NC(c3cccc(Cl)c3)=CC2)CC1.
What is the InChIKey of 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole?
The InChIKey is RNUDWHMJKFLJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO2S/c1-21(2,3)26(24,25)14-15-7-9-16(10-8-15)19-11-12-20(23-19)17-5-4-6-18(22)13-17/h4-6,12-13,15-16H,7-11,14H2,1-3H3.
What are the key properties of 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole?
2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole has a molecular weight of 393.98 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-chlorophenyl)-3H-pyrrole is sourced from PubChem (CID 58125664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).