4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide

C14H20BrClN2O2S — CID 61207385

IUPAC4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C14H20BrClN2O2S/c1-10(2)18-6-5-11(9-18)8-17-21(19,20)14-4-3-12(15)7-13(14)16/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3
InChIKeyRHNXFPSMVWDUEX-UHFFFAOYSA-N
MW395.75 g/mol
LogP3.11
Rot. Bonds5

About 4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide

4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 61207385) has the molecular formula C14H20BrClN2O2S and a molecular weight of 395.75 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID61207385
Molecular FormulaC14H20BrClN2O2S
Molecular Weight395.75 g/mol
Exact Mass394.01
IUPAC Name4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C14H20BrClN2O2S/c1-10(2)18-6-5-11(9-18)8-17-21(19,20)14-4-3-12(15)7-13(14)16/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3
InChIKeyRHNXFPSMVWDUEX-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 61207007
3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 106611017
4-bromo-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 46406690
2-(methylamino)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62158541
4-bromo-2-chloro-N-(1-cyclopropylethyl)benzenesulfonamide
CID 47113577
6-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 61215514
5-chloro-6-oxo-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-pyridine-3-sulfonamide
CID 64607317
1-(4-bromo-2-chlorophenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47117988
5-chloro-2-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887571
4-bromo-N-butan-2-yl-2-chlorobenzenesulfonamide
CID 42997510
5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline
CID 65341682
4-bromo-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42999359

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 61207385) is 4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide is CC(C)N1CCC(CNS(=O)(=O)c2ccc(Br)cc2Cl)C1.
What is the InChIKey of 4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is RHNXFPSMVWDUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O2S/c1-10(2)18-6-5-11(9-18)8-17-21(19,20)14-4-3-12(15)7-13(14)16/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 395.75 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61207385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).