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

C21H31N3O4S2 — CID 14645113

IUPACN-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide
SMILESCN(CCCCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H31N3O4S2/c1-24(17-15-19-9-13-21(14-10-19)23-30(3,27)28)16-5-4-6-18-7-11-20(12-8-18)22-29(2,25)26/h7-14,22-23H,4-6,15-17H2,1-3H3
InChIKeyIRGQJBWWKKLCJN-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.93
Rot. Bonds12

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

N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide (PubChem CID 14645113) has the molecular formula C21H31N3O4S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide
PubChem CID14645113
Molecular FormulaC21H31N3O4S2
Molecular Weight453.63 g/mol
Exact Mass453.18
IUPAC NameN-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide
SMILESCN(CCCCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H31N3O4S2/c1-24(17-15-19-9-13-21(14-10-19)23-30(3,27)28)16-5-4-6-18-7-11-20(12-8-18)22-29(2,25)26/h7-14,22-23H,4-6,15-17H2,1-3H3
InChIKeyIRGQJBWWKKLCJN-UHFFFAOYSA-N
XLogP2.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methanesulfonamido)-N-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]ethyl]benzamide
CID 67936136
N-[4-[4-(methanesulfonamido)phenyl]butyl]formamide
CID 174389661
N-[4-[4-(methylamino)butyl]phenyl]methanesulfonamide
CID 23316726
N-[4-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 54136082
N-[4-(3-hydroxypropyl)phenyl]methanesulfonamide
CID 67712691
N-[4-[2-[2-[[4-(methanesulfonamido)phenyl]-phenylmethoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 14645114
N-[2-[4-(methanesulfonamido)phenyl]ethyl]-N-methylprop-2-enamide
CID 166429377
N-[4-[2-[[5-(methanesulfonamido)-1-benzothiophen-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 19813425
1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene
CID 169226968
N-[4-[2-[[5-(methanesulfonamido)-1,3-benzoxazol-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 10389165
N-[4-[4-[heptyl(methyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 14891458
N-[4-(hydrazinylmethyl)phenyl]methanesulfonamide
CID 67149033

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide (CID 14645113) is N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide is CN(CCCCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide?
The InChIKey is IRGQJBWWKKLCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S2/c1-24(17-15-19-9-13-21(14-10-19)23-30(3,27)28)16-5-4-6-18-7-11-20(12-8-18)22-29(2,25)26/h7-14,22-23H,4-6,15-17H2,1-3H3.
What are the key properties of N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide?
N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide has a molecular weight of 453.63 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide is sourced from PubChem (CID 14645113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).