4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole

C21H27NO2S2 — CID 11429203

IUPAC4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole
SMILESCCCCC1=C(Cc2cccs2)N(S(=O)(=O)c2ccc(C)cc2)CC1C
InChIInChI=1S/C21H27NO2S2/c1-4-5-8-20-17(3)15-22(21(20)14-18-7-6-13-25-18)26(23,24)19-11-9-16(2)10-12-19/h6-7,9-13,17H,4-5,8,14-15H2,1-3H3
InChIKeyPLMDXLYVIDHURH-UHFFFAOYSA-N
MW389.59 g/mol
LogP5.38
Rot. Bonds7

About 4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole

4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole (PubChem CID 11429203) has the molecular formula C21H27NO2S2 and a molecular weight of 389.59 g/mol. Its IUPAC name is 4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole.

Molecular Properties

Compound Name4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole
PubChem CID11429203
Molecular FormulaC21H27NO2S2
Molecular Weight389.59 g/mol
Exact Mass389.15
IUPAC Name4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole
SMILESCCCCC1=C(Cc2cccs2)N(S(=O)(=O)c2ccc(C)cc2)CC1C
InChIInChI=1S/C21H27NO2S2/c1-4-5-8-20-17(3)15-22(21(20)14-18-7-6-13-25-18)26(23,24)19-11-9-16(2)10-12-19/h6-7,9-13,17H,4-5,8,14-15H2,1-3H3
InChIKeyPLMDXLYVIDHURH-UHFFFAOYSA-N
XLogP5.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.59
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-Methylpropyl)-N-({5-[4-(Methylsulfonyl)phenyl]thiophen-2-Yl}methyl)-1-Phenylmethanesulfonamide
CID 77620538
Methyl[4-(4-phenylpiperidyl)-2-(2-thienyl)butyl](phenylsulfonyl)amine
CID 479876
Methyl[4-(4-phenylpiperidyl)-2-(3-thienyl)butyl](phenylsulfonyl)amine
CID 479877
4-Methyl-N-[2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 711102
4-Phenyl-1-(3-thienylsulfonyl)-1,2,3,6-tetrahydropyridine
CID 2738369
N-(2-cyanoethyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 141519191
4-Benzyl-1-(2-thienylsulfonyl)piperidine
CID 674994
N-benzyl-N-methylthiophene-2-sulfonamide
CID 3157268
N-butyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-4-(propan-2-yl)benzene-1-sulfonamide
CID 16268916
N-benzyl-N-propan-2-ylthiophene-2-sulfonamide
CID 2813900
1-(4-Methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine-4-carbonitrile
CID 134105500
(3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-(2-thienylsulfonyl)-3-pyrrolidinamine
CID 70784496

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole?
The IUPAC name of 4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole (CID 11429203) is 4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole.
What is the SMILES notation for 4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole?
The canonical SMILES for 4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole is CCCCC1=C(Cc2cccs2)N(S(=O)(=O)c2ccc(C)cc2)CC1C.
What is the InChIKey of 4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole?
The InChIKey is PLMDXLYVIDHURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S2/c1-4-5-8-20-17(3)15-22(21(20)14-18-7-6-13-25-18)26(23,24)19-11-9-16(2)10-12-19/h6-7,9-13,17H,4-5,8,14-15H2,1-3H3.
What are the key properties of 4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole?
4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole has a molecular weight of 389.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole is sourced from PubChem (CID 11429203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).