N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide

C36H38N2O6S — CID 3556287

IUPACN-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCOc1ccc(C(OCC(CO)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H38N2O6S/c1-38(2)34-14-8-13-33-32(34)12-9-15-35(33)45(40,41)37-29(24-39)25-44-36(26-10-6-5-7-11-26,27-16-20-30(42-3)21-17-27)28-18-22-31(43-4)23-19-28/h5-23,29,37,39H,24-25H2,1-4H3
InChIKeyGHCIHIOIYWSFSW-UHFFFAOYSA-N
MW626.78 g/mol
LogP5.57
Rot. Bonds13

About N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 3556287) has the molecular formula C36H38N2O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID3556287
Molecular FormulaC36H38N2O6S
Molecular Weight626.78 g/mol
Exact Mass626.25
IUPAC NameN-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCOc1ccc(C(OCC(CO)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H38N2O6S/c1-38(2)34-14-8-13-33-32(34)12-9-15-35(33)45(40,41)37-29(24-39)25-44-36(26-10-6-5-7-11-26,27-16-20-30(42-3)21-17-27)28-18-22-31(43-4)23-19-28/h5-23,29,37,39H,24-25H2,1-4H3
InChIKeyGHCIHIOIYWSFSW-UHFFFAOYSA-N
XLogP5.57
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-(dimethylamino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]naphthalene-1-sulfonamide
CID 74227480
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3744506
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
5-N-[(2R)-1-hydroxybutan-2-yl]-1-N-[(2S)-1-hydroxybutan-2-yl]naphthalene-1,5-disulfonamide
CID 124680579
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 15403823
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino](114C)propanoic acid
CID 10829820
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400

Frequently Asked Questions

What is the IUPAC name of N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 3556287) is N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide is COc1ccc(C(OCC(CO)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is GHCIHIOIYWSFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6S/c1-38(2)34-14-8-13-33-32(34)12-9-15-35(33)45(40,41)37-29(24-39)25-44-36(26-10-6-5-7-11-26,27-16-20-30(42-3)21-17-27)28-18-22-31(43-4)23-19-28/h5-23,29,37,39H,24-25H2,1-4H3.
What are the key properties of N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 626.78 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 3556287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).