N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C20H33N3O3S — CID 120805059

IUPACN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCC(C)(CN)C2)c(C)c1C
InChIInChI=1S/C20H33N3O3S/c1-13-14(2)16(4)19(17(5)15(13)3)27(25,26)22-9-7-18(24)23-10-8-20(6,11-21)12-23/h22H,7-12,21H2,1-6H3
InChIKeyBCBZHASFQBIOJZ-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.09
Rot. Bonds6

About N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 120805059) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID120805059
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC NameN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCC(C)(CN)C2)c(C)c1C
InChIInChI=1S/C20H33N3O3S/c1-13-14(2)16(4)19(17(5)15(13)3)27(25,26)22-9-7-18(24)23-10-8-20(6,11-21)12-23/h22H,7-12,21H2,1-6H3
InChIKeyBCBZHASFQBIOJZ-UHFFFAOYSA-N
XLogP2.09
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 120805059) is N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCC(C)(CN)C2)c(C)c1C.
What is the InChIKey of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is BCBZHASFQBIOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-13-14(2)16(4)19(17(5)15(13)3)27(25,26)22-9-7-18(24)23-10-8-20(6,11-21)12-23/h22H,7-12,21H2,1-6H3.
What are the key properties of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 395.57 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 120805059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).