3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide

C18H21BrN2O6S2 — CID 46772852

IUPAC3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1Br
InChIInChI=1S/C18H21BrN2O6S2/c1-26-17-7-5-13(11-15(17)19)28(22,23)20-16-12-14(6-8-18(16)27-2)29(24,25)21-9-3-4-10-21/h5-8,11-12,20H,3-4,9-10H2,1-2H3
InChIKeyZFDZQRHECBSUKB-UHFFFAOYSA-N
MW505.41 g/mol
LogP3.05
Rot. Bonds7

About 3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide

3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 46772852) has the molecular formula C18H21BrN2O6S2 and a molecular weight of 505.41 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
PubChem CID46772852
Molecular FormulaC18H21BrN2O6S2
Molecular Weight505.41 g/mol
Exact Mass504.00
IUPAC Name3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1Br
InChIInChI=1S/C18H21BrN2O6S2/c1-26-17-7-5-13(11-15(17)19)28(22,23)20-16-12-14(6-8-18(16)27-2)29(24,25)21-9-3-4-10-21/h5-8,11-12,20H,3-4,9-10H2,1-2H3
InChIKeyZFDZQRHECBSUKB-UHFFFAOYSA-N
XLogP3.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
CID 29099743
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6499996
4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
CID 4968859
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-3-sulfonamide
CID 166184500
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55362628
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-2-sulfonamide
CID 166348760
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
CID 100691399
3-bromo-4-methoxy-N-(4-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 1349058
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 23961657
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (CID 46772852) is 3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is ZFDZQRHECBSUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O6S2/c1-26-17-7-5-13(11-15(17)19)28(22,23)20-16-12-14(6-8-18(16)27-2)29(24,25)21-9-3-4-10-21/h5-8,11-12,20H,3-4,9-10H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 505.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 46772852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).