N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide

C38H43N5O4S — CID 90937696

IUPACN-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide
SMILESCC(C)(CCn1cnc(-c2ccccc2)c1)NC[C@H](O)c1ccc(OCc2ccccc2)c(NS(=O)(=O)c2cccc3c2NCCC3)c1
InChIInChI=1S/C38H43N5O4S/c1-38(2,20-22-43-25-33(40-27-43)29-13-7-4-8-14-29)41-24-34(44)31-18-19-35(47-26-28-11-5-3-6-12-28)32(23-31)42-48(45,46)36-17-9-15-30-16-10-21-39-37(30)36/h3-9,11-15,17-19,23,25,27,34,39,41-42,44H,10,16,20-22,24,26H2,1-2H3/t34-/m0/s1
InChIKeyMXXBMRFVEHDCDQ-UMSFTDKQSA-N
MW665.86 g/mol
LogP6.78
Rot. Bonds14

About N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide

N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide (PubChem CID 90937696) has the molecular formula C38H43N5O4S and a molecular weight of 665.86 g/mol. Its IUPAC name is N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide
PubChem CID90937696
Molecular FormulaC38H43N5O4S
Molecular Weight665.86 g/mol
Exact Mass665.30
IUPAC NameN-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide
SMILESCC(C)(CCn1cnc(-c2ccccc2)c1)NC[C@H](O)c1ccc(OCc2ccccc2)c(NS(=O)(=O)c2cccc3c2NCCC3)c1
InChIInChI=1S/C38H43N5O4S/c1-38(2,20-22-43-25-33(40-27-43)29-13-7-4-8-14-29)41-24-34(44)31-18-19-35(47-26-28-11-5-3-6-12-28)32(23-31)42-48(45,46)36-17-9-15-30-16-10-21-39-37(30)36/h3-9,11-15,17-19,23,25,27,34,39,41-42,44H,10,16,20-22,24,26H2,1-2H3/t34-/m0/s1
InChIKeyMXXBMRFVEHDCDQ-UMSFTDKQSA-N
XLogP6.78
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid
CID 59860839
ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate
CID 11519838
2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 69234392
1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid
CID 11691356
methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate
CID 174548579
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate
CID 68878783
N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
CID 68940539
2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde
CID 88907169
N-(2,5-difluorophenyl)-1,2,3,4-tetrahydroquinoline-8-sulfonamide
CID 86019800
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 11454901

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
The IUPAC name of N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide (CID 90937696) is N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide.
What is the SMILES notation for N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
The canonical SMILES for N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide is CC(C)(CCn1cnc(-c2ccccc2)c1)NC[C@H](O)c1ccc(OCc2ccccc2)c(NS(=O)(=O)c2cccc3c2NCCC3)c1.
What is the InChIKey of N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
The InChIKey is MXXBMRFVEHDCDQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H43N5O4S/c1-38(2,20-22-43-25-33(40-27-43)29-13-7-4-8-14-29)41-24-34(44)31-18-19-35(47-26-28-11-5-3-6-12-28)32(23-31)42-48(45,46)36-17-9-15-30-16-10-21-39-37(30)36/h3-9,11-15,17-19,23,25,27,34,39,41-42,44H,10,16,20-22,24,26H2,1-2H3/t34-/m0/s1.
What are the key properties of N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide has a molecular weight of 665.86 g/mol, XLogP of 6.78, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide is sourced from PubChem (CID 90937696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).