N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide

C31H26N2O5S2 — CID 59552483

IUPACN-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide
SMILESC#CCOc1ccc2nc(S(=O)(=O)NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)sc2c1
InChIInChI=1S/C31H26N2O5S2/c1-4-20-38-27-18-19-28-29(21-27)39-30(32-28)40(34,35)33-31(22-8-6-5-7-9-22,23-10-14-25(36-2)15-11-23)24-12-16-26(37-3)17-13-24/h1,5-19,21,33H,20H2,2-3H3
InChIKeyKBUGXMSRXXRBNH-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.60
Rot. Bonds10

About N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide

N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide (PubChem CID 59552483) has the molecular formula C31H26N2O5S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide.

Molecular Properties

Compound NameN-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide
PubChem CID59552483
Molecular FormulaC31H26N2O5S2
Molecular Weight570.69 g/mol
Exact Mass570.13
IUPAC NameN-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide
SMILESC#CCOc1ccc2nc(S(=O)(=O)NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)sc2c1
InChIInChI=1S/C31H26N2O5S2/c1-4-20-38-27-18-19-28-29(21-27)39-30(32-28)40(34,35)33-31(22-8-6-5-7-9-22,23-10-14-25(36-2)15-11-23)24-12-16-26(37-3)17-13-24/h1,5-19,21,33H,20H2,2-3H3
InChIKeyKBUGXMSRXXRBNH-UHFFFAOYSA-N
XLogP5.60
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid
CID 87565995
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
(Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid
CID 54713732
methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate
CID 87689919
methyl (2S)-2-[[(2S)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 86630209
methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate
CID 87689774
2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392689
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate
CID 10641252
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10837058
N-methyl-6-phenylmethoxy-1,3-benzothiazol-2-amine
CID 82549612
6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79518809
2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylic acid
CID 29277301

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide?
The IUPAC name of N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide (CID 59552483) is N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide.
What is the SMILES notation for N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide?
The canonical SMILES for N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide is C#CCOc1ccc2nc(S(=O)(=O)NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)sc2c1.
What is the InChIKey of N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide?
The InChIKey is KBUGXMSRXXRBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S2/c1-4-20-38-27-18-19-28-29(21-27)39-30(32-28)40(34,35)33-31(22-8-6-5-7-9-22,23-10-14-25(36-2)15-11-23)24-12-16-26(37-3)17-13-24/h1,5-19,21,33H,20H2,2-3H3.
What are the key properties of N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide?
N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide has a molecular weight of 570.69 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-methoxyphenyl)-phenylmethyl]-6-prop-2-ynoxy-1,3-benzothiazole-2-sulfonamide is sourced from PubChem (CID 59552483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).