N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide

C35H42N2O6S — CID 11606942

IUPACN-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide
SMILESCOc1ccc(C(CC(C)NCC(O)C(OCc2ccccc2)c2cccc(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H42N2O6S/c1-25(21-33(27-13-17-31(41-2)18-14-27)28-15-19-32(42-3)20-16-28)36-23-34(38)35(43-24-26-9-6-5-7-10-26)29-11-8-12-30(22-29)37-44(4,39)40/h5-20,22,25,33-38H,21,23-24H2,1-4H3
InChIKeyUYUPJBVJVANWOR-UHFFFAOYSA-N
MW618.80 g/mol
LogP5.89
Rot. Bonds16

About N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide

N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide (PubChem CID 11606942) has the molecular formula C35H42N2O6S and a molecular weight of 618.80 g/mol. Its IUPAC name is N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide
PubChem CID11606942
Molecular FormulaC35H42N2O6S
Molecular Weight618.80 g/mol
Exact Mass618.28
IUPAC NameN-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide
SMILESCOc1ccc(C(CC(C)NCC(O)C(OCc2ccccc2)c2cccc(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H42N2O6S/c1-25(21-33(27-13-17-31(41-2)18-14-27)28-15-19-32(42-3)20-16-28)36-23-34(38)35(43-24-26-9-6-5-7-10-26)29-11-8-12-30(22-29)37-44(4,39)40/h5-20,22,25,33-38H,21,23-24H2,1-4H3
InChIKeyUYUPJBVJVANWOR-UHFFFAOYSA-N
XLogP5.89
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 55666139
N-benzyl-4,4-bis(4-methoxyphenyl)butan-2-amine;hydrochloride
CID 67841656
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylmethoxyacetamide
CID 60512770
3-(methanesulfonamido)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 28566637
(3S,4R)-4-[(4-methoxyphenyl)methoxy]-3-methyl-4-phenylbutan-2-ol
CID 134864557
(2S)-N-(4-chlorophenyl)-2-[[(2R)-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]amino]-2-(4-methoxyphenyl)acetamide
CID 18662741
N-[3-(4-methoxyphenoxy)phenyl]methanesulfonamide
CID 22168206
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-(methanesulfonamido)benzamide
CID 37311265
N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-4-(methoxymethyl)benzamide
CID 51947344
1-[[3-(methanesulfonamido)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 16608876
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide (CID 11606942) is N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide is COc1ccc(C(CC(C)NCC(O)C(OCc2ccccc2)c2cccc(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide?
The InChIKey is UYUPJBVJVANWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O6S/c1-25(21-33(27-13-17-31(41-2)18-14-27)28-15-19-32(42-3)20-16-28)36-23-34(38)35(43-24-26-9-6-5-7-10-26)29-11-8-12-30(22-29)37-44(4,39)40/h5-20,22,25,33-38H,21,23-24H2,1-4H3.
What are the key properties of N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide?
N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide has a molecular weight of 618.80 g/mol, XLogP of 5.89, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4,4-bis(4-methoxyphenyl)butan-2-ylamino]-2-hydroxy-1-phenylmethoxypropyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11606942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).