4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

C22H29BrN2O3S — CID 6735450

IUPAC4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCCc1cc(Br)ccc1S(=O)(=O)NC1CCN(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C22H29BrN2O3S/c1-4-18-13-19(23)7-10-22(18)29(26,27)24-20-11-12-25(15-20)14-17-5-8-21(9-6-17)28-16(2)3/h5-10,13,16,20,24H,4,11-12,14-15H2,1-3H3
InChIKeyCQZZZSBSRGSRNI-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.35
Rot. Bonds8

About 4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 6735450) has the molecular formula C22H29BrN2O3S and a molecular weight of 481.46 g/mol. Its IUPAC name is 4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID6735450
Molecular FormulaC22H29BrN2O3S
Molecular Weight481.46 g/mol
Exact Mass480.11
IUPAC Name4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCCc1cc(Br)ccc1S(=O)(=O)NC1CCN(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C22H29BrN2O3S/c1-4-18-13-19(23)7-10-22(18)29(26,27)24-20-11-12-25(15-20)14-17-5-8-21(9-6-17)28-16(2)3/h5-10,13,16,20,24H,4,11-12,14-15H2,1-3H3
InChIKeyCQZZZSBSRGSRNI-UHFFFAOYSA-N
XLogP4.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 6735450) is 4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is CCc1cc(Br)ccc1S(=O)(=O)NC1CCN(Cc2ccc(OC(C)C)cc2)C1.
What is the InChIKey of 4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is CQZZZSBSRGSRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3S/c1-4-18-13-19(23)7-10-22(18)29(26,27)24-20-11-12-25(15-20)14-17-5-8-21(9-6-17)28-16(2)3/h5-10,13,16,20,24H,4,11-12,14-15H2,1-3H3.
What are the key properties of 4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 481.46 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 6735450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).