5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide

C21H27N3O4S2 — CID 3500125

IUPAC5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C21H27N3O4S2/c1-15-10-11-16(21(2,3)4)13-19(15)30(27,28)23-17-7-5-8-18(14-17)29(25,26)24-20-9-6-12-22-20/h5,7-8,10-11,13-14,23H,6,9,12H2,1-4H3,(H,22,24)
InChIKeyPDJXHYYFPWJSKA-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.56
Rot. Bonds5

About 5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide

5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide (PubChem CID 3500125) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide
PubChem CID3500125
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C21H27N3O4S2/c1-15-10-11-16(21(2,3)4)13-19(15)30(27,28)23-17-7-5-8-18(14-17)29(25,26)24-20-9-6-12-22-20/h5,7-8,10-11,13-14,23H,6,9,12H2,1-4H3,(H,22,24)
InChIKeyPDJXHYYFPWJSKA-UHFFFAOYSA-N
XLogP3.56
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 24656291
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 4790576
4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide
CID 4826708
3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide
CID 55353390
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
N-[3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 30805403
3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride
CID 166405966
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide
CID 26846568
[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8767360
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(methanesulfonamido)benzamide
CID 55350690
3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
CID 24502076

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide (CID 3500125) is 5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of 5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide?
The InChIKey is PDJXHYYFPWJSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-15-10-11-16(21(2,3)4)13-19(15)30(27,28)23-17-7-5-8-18(14-17)29(25,26)24-20-9-6-12-22-20/h5,7-8,10-11,13-14,23H,6,9,12H2,1-4H3,(H,22,24).
What are the key properties of 5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide?
5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide has a molecular weight of 449.60 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 3500125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).