N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide

C19H27N3O4S3 — CID 14645106

IUPACN-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide
SMILESCN(CCSc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H27N3O4S3/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
InChIKeyHBGFTZBTXOGMFM-UHFFFAOYSA-N
MW457.64 g/mol
LogP2.70
Rot. Bonds11

About N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 14645106) has the molecular formula C19H27N3O4S3 and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide
PubChem CID14645106
Molecular FormulaC19H27N3O4S3
Molecular Weight457.64 g/mol
Exact Mass457.12
IUPAC NameN-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide
SMILESCN(CCSc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H27N3O4S3/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
InChIKeyHBGFTZBTXOGMFM-UHFFFAOYSA-N
XLogP2.70
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide (CID 14645106) is N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide is CN(CCSc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is HBGFTZBTXOGMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S3/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3.
What are the key properties of N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 457.64 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 14645106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).