2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C21H26BrN3O3S — CID 26087024

IUPAC2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)cc1
InChIInChI=1S/C21H26BrN3O3S/c1-3-24(4-2)17-9-7-16(8-10-17)23-21(26)19-15-18(11-12-20(19)22)29(27,28)25-13-5-6-14-25/h7-12,15H,3-6,13-14H2,1-2H3,(H,23,26)
InChIKeyRCOOHAZRYQHVMI-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.33
Rot. Bonds7

About 2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 26087024) has the molecular formula C21H26BrN3O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is 2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID26087024
Molecular FormulaC21H26BrN3O3S
Molecular Weight480.43 g/mol
Exact Mass479.09
IUPAC Name2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)cc1
InChIInChI=1S/C21H26BrN3O3S/c1-3-24(4-2)17-9-7-16(8-10-17)23-21(26)19-15-18(11-12-20(19)22)29(27,28)25-13-5-6-14-25/h7-12,15H,3-6,13-14H2,1-2H3,(H,23,26)
InChIKeyRCOOHAZRYQHVMI-UHFFFAOYSA-N
XLogP4.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087511
2-bromo-N-(3,4-difluorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26694497
2-bromo-N-(2-bromophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26913737
2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide
CID 42904727
N-(2-anilino-2-oxoethyl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55837158
ethyl 4-[(2-bromo-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 26253160
2-bromo-N-(2-methylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1216575
5-(azepan-1-ylsulfonyl)-N-[4-(diethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 28591164
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
2-bromo-5-piperidin-1-ylsulfonyl-N-prop-2-enylbenzamide
CID 9442255
2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26253332
N-(3,5-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26696294

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 26087024) is 2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide is CCN(CC)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RCOOHAZRYQHVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3S/c1-3-24(4-2)17-9-7-16(8-10-17)23-21(26)19-15-18(11-12-20(19)22)29(27,28)25-13-5-6-14-25/h7-12,15H,3-6,13-14H2,1-2H3,(H,23,26).
What are the key properties of 2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 480.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 26087024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).