N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide

C31H31N3O6S2 — CID 66926747

IUPACN-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1c(N(Cc2ccc(C#N)cc2)Cc2ccc(Oc3cccc(CO)c3)cc2)cccc1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C31H31N3O6S2/c1-23-30(8-5-9-31(23)34(41(2,36)37)42(3,38)39)33(20-25-12-10-24(19-32)11-13-25)21-26-14-16-28(17-15-26)40-29-7-4-6-27(18-29)22-35/h4-18,35H,20-22H2,1-3H3
InChIKeyPOLQMQRZPAUPRH-UHFFFAOYSA-N
MW605.74 g/mol
LogP5.08
Rot. Bonds11

About N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide

N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 66926747) has the molecular formula C31H31N3O6S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID66926747
Molecular FormulaC31H31N3O6S2
Molecular Weight605.74 g/mol
Exact Mass605.17
IUPAC NameN-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1c(N(Cc2ccc(C#N)cc2)Cc2ccc(Oc3cccc(CO)c3)cc2)cccc1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C31H31N3O6S2/c1-23-30(8-5-9-31(23)34(41(2,36)37)42(3,38)39)33(20-25-12-10-24(19-32)11-13-25)21-26-14-16-28(17-15-26)40-29-7-4-6-27(18-29)22-35/h4-18,35H,20-22H2,1-3H3
InChIKeyPOLQMQRZPAUPRH-UHFFFAOYSA-N
XLogP5.08
TPSA128.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide
CID 66926568
1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene
CID 86670052
N-[3-[benzyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512392
N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 50914974
N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CID 72736359
N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512348
methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate
CID 66926539
N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512211
N-[3-[benzyl-[[4-[4-(methoxymethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512043
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 68857947
N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512283
N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512381

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide (CID 66926747) is N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide is Cc1c(N(Cc2ccc(C#N)cc2)Cc2ccc(Oc3cccc(CO)c3)cc2)cccc1N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is POLQMQRZPAUPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6S2/c1-23-30(8-5-9-31(23)34(41(2,36)37)42(3,38)39)33(20-25-12-10-24(19-32)11-13-25)21-26-14-16-28(17-15-26)40-29-7-4-6-27(18-29)22-35/h4-18,35H,20-22H2,1-3H3.
What are the key properties of N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide?
N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 605.74 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 66926747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).