N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide

C22H27BrN2O3S — CID 55955894

IUPACN-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCCC2c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C22H27BrN2O3S/c1-15-13-16(2)22(17(3)14-15)29(27,28)24-11-10-21(26)25-12-4-5-20(25)18-6-8-19(23)9-7-18/h6-9,13-14,20,24H,4-5,10-12H2,1-3H3
InChIKeyDIWKQXBCQGLEAZ-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.41
Rot. Bonds6

About N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide

N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 55955894) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID55955894
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC NameN-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCCC2c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C22H27BrN2O3S/c1-15-13-16(2)22(17(3)14-15)29(27,28)24-11-10-21(26)25-12-4-5-20(25)18-6-8-19(23)9-7-18/h6-9,13-14,20,24H,4-5,10-12H2,1-3H3
InChIKeyDIWKQXBCQGLEAZ-UHFFFAOYSA-N
XLogP4.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55898654
4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 41104041
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 35592625
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 119373971
N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
CID 86951270
N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 17420710
(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
CID 86952499
2,4,6-trimethyl-N-[3-[4-(4-methylbenzoyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55955439
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 46525350
N-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 38175688
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94824254

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide (CID 55955894) is N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCCC2c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is DIWKQXBCQGLEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-15-13-16(2)22(17(3)14-15)29(27,28)24-11-10-21(26)25-12-4-5-20(25)18-6-8-19(23)9-7-18/h6-9,13-14,20,24H,4-5,10-12H2,1-3H3.
What are the key properties of N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 479.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 55955894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).