4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide

C23H29N3O3S — CID 20629986

IUPAC4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc(N2CC=CC2)c1C
InChIInChI=1S/C23H29N3O3S/c1-16-17(2)21(26-14-6-7-15-26)13-12-20(16)24-22(27)18-8-10-19(11-9-18)25-30(28,29)23(3,4)5/h6-13,25H,14-15H2,1-5H3,(H,24,27)
InChIKeyYKLZCLQYAVCRIW-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.47
Rot. Bonds5

About 4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide

4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide (PubChem CID 20629986) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide
PubChem CID20629986
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc(N2CC=CC2)c1C
InChIInChI=1S/C23H29N3O3S/c1-16-17(2)21(26-14-6-7-15-26)13-12-20(16)24-22(27)18-8-10-19(11-9-18)25-30(28,29)23(3,4)5/h6-13,25H,14-15H2,1-5H3,(H,24,27)
InChIKeyYKLZCLQYAVCRIW-UHFFFAOYSA-N
XLogP4.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4-(tert-butylsulfonylamino)-N-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylphenyl]benzamide
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4-(tert-butylsulfonylamino)-N-[4-(2,2-diethylmorpholin-4-yl)phenyl]benzamide
CID 20629964
4-(tert-butylsulfonylamino)-N-(7-methyl-1,3-benzodioxol-5-yl)benzamide
CID 20630819
4-(tert-butylsulfonylamino)-N-(1,3-dioxo-2-phenylisoindol-5-yl)benzamide
CID 20629329
4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide
CID 20629618
4-(tert-butylsulfonylamino)-N-[4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]benzamide
CID 70792973
4-(benzenesulfonamido)-N-(2,3-dimethylphenyl)benzamide
CID 1252770
3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid
CID 108766490

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide (CID 20629986) is 4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide is Cc1c(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc(N2CC=CC2)c1C.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide?
The InChIKey is YKLZCLQYAVCRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-16-17(2)21(26-14-6-7-15-26)13-12-20(16)24-22(27)18-8-10-19(11-9-18)25-30(28,29)23(3,4)5/h6-13,25H,14-15H2,1-5H3,(H,24,27).
What are the key properties of 4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide?
4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide has a molecular weight of 427.57 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-2,3-dimethylphenyl]benzamide is sourced from PubChem (CID 20629986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).