methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate

C16H25N3O4S — CID 22551962

IUPACmethyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c[nH]1
InChIInChI=1S/C16H25N3O4S/c1-23-16(20)15-11-14(12-17-15)24(21,22)19-9-7-18(8-10-19)13-5-3-2-4-6-13/h11-13,17H,2-10H2,1H3
InChIKeyPKQFZNMZWKOVRZ-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.44
Rot. Bonds4

About methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate

methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 22551962) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
PubChem CID22551962
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Namemethyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c[nH]1
InChIInChI=1S/C16H25N3O4S/c1-23-16(20)15-11-14(12-17-15)24(21,22)19-9-7-18(8-10-19)13-5-3-2-4-6-13/h11-13,17H,2-10H2,1H3
InChIKeyPKQFZNMZWKOVRZ-UHFFFAOYSA-N
XLogP1.44
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 56799399
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18092471
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
CID 120778036
4-(azetidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 43440229
4-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 28740525
N-cycloheptyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18107883
N-cyclohexyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18108637
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 120778035
1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 60952265
4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 29034568

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate (CID 22551962) is methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c[nH]1.
What is the InChIKey of methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is PKQFZNMZWKOVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-23-16(20)15-11-14(12-17-15)24(21,22)19-9-7-18(8-10-19)13-5-3-2-4-6-13/h11-13,17H,2-10H2,1H3.
What are the key properties of methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22551962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).