N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide

C25H34ClN3O4S2 — CID 45376485

IUPACN-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3CCCN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H34ClN3O4S2/c1-18-5-11-24(12-6-18)35(32,33)27-20-15-21-9-10-22(16-20)28(21)13-4-14-29(34(3,30)31)23-8-7-19(2)25(26)17-23/h5-8,11-12,17,20-22,27H,4,9-10,13-16H2,1-3H3
InChIKeyHFQLPUGFAIZNAQ-UHFFFAOYSA-N
MW540.15 g/mol
LogP4.09
Rot. Bonds9

About N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide

N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 45376485) has the molecular formula C25H34ClN3O4S2 and a molecular weight of 540.15 g/mol. Its IUPAC name is N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide
PubChem CID45376485
Molecular FormulaC25H34ClN3O4S2
Molecular Weight540.15 g/mol
Exact Mass539.17
IUPAC NameN-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3CCCN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H34ClN3O4S2/c1-18-5-11-24(12-6-18)35(32,33)27-20-15-21-9-10-22(16-20)28(21)13-4-14-29(34(3,30)31)23-8-7-19(2)25(26)17-23/h5-8,11-12,17,20-22,27H,4,9-10,13-16H2,1-3H3
InChIKeyHFQLPUGFAIZNAQ-UHFFFAOYSA-N
XLogP4.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.15
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide (CID 45376485) is N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3CCCN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is HFQLPUGFAIZNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S2/c1-18-5-11-24(12-6-18)35(32,33)27-20-15-21-9-10-22(16-20)28(21)13-4-14-29(34(3,30)31)23-8-7-19(2)25(26)17-23/h5-8,11-12,17,20-22,27H,4,9-10,13-16H2,1-3H3.
What are the key properties of N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide?
N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 540.15 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[3-(3-chloro-4-methyl-N-methylsulfonylanilino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 45376485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).