N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C19H23BrN2O4S2 — CID 46418291

IUPACN-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O4S2/c1-2-19(15-5-7-16(20)8-6-15)21-27(23,24)17-9-11-18(12-10-17)28(25,26)22-13-3-4-14-22/h5-12,19,21H,2-4,13-14H2,1H3
InChIKeyHHKWMCTVDAGGMC-UHFFFAOYSA-N
MW487.44 g/mol
LogP3.66
Rot. Bonds7

About N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 46418291) has the molecular formula C19H23BrN2O4S2 and a molecular weight of 487.44 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID46418291
Molecular FormulaC19H23BrN2O4S2
Molecular Weight487.44 g/mol
Exact Mass486.03
IUPAC NameN-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O4S2/c1-2-19(15-5-7-16(20)8-6-15)21-27(23,24)17-9-11-18(12-10-17)28(25,26)22-13-3-4-14-22/h5-12,19,21H,2-4,13-14H2,1H3
InChIKeyHHKWMCTVDAGGMC-UHFFFAOYSA-N
XLogP3.66
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928340
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
4-chloro-N-[1-(4-chlorophenyl)propyl]benzenesulfonamide
CID 17191083
N-[(1R)-1-cyclopropylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 8817025
N-[1-(4-methoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 78625788
4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22204714
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55533608
N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9109227

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 46418291) is N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is CCC(NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is HHKWMCTVDAGGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4S2/c1-2-19(15-5-7-16(20)8-6-15)21-27(23,24)17-9-11-18(12-10-17)28(25,26)22-13-3-4-14-22/h5-12,19,21H,2-4,13-14H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 487.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 46418291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).