9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate

C37H35ClN4O6S2 — CID 57422922

IUPAC9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC(C)(C)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H35ClN4O6S2/c1-22(2)42(36(45)48-20-29-26-13-7-5-11-24(26)25-12-6-8-14-27(25)29)21-37(3,4)50(46,47)23-17-18-31-32(19-23)49-35(39-31)41-34(44)40-33(43)28-15-9-10-16-30(28)38/h5-19,22,29H,20-21H2,1-4H3,(H2,39,40,41,43,44)
InChIKeyCLBYWAGLGWAITB-UHFFFAOYSA-N
MW731.30 g/mol
LogP8.12
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate

9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate (PubChem CID 57422922) has the molecular formula C37H35ClN4O6S2 and a molecular weight of 731.30 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate
PubChem CID57422922
Molecular FormulaC37H35ClN4O6S2
Molecular Weight731.30 g/mol
Exact Mass730.17
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC(C)(C)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H35ClN4O6S2/c1-22(2)42(36(45)48-20-29-26-13-7-5-11-24(26)25-12-6-8-14-27(25)29)21-37(3,4)50(46,47)23-17-18-31-32(19-23)49-35(39-31)41-34(44)40-33(43)28-15-9-10-16-30(28)38/h5-19,22,29H,20-21H2,1-4H3,(H2,39,40,41,43,44)
InChIKeyCLBYWAGLGWAITB-UHFFFAOYSA-N
XLogP8.12
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.30
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422655
2-chloro-N-[[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422784
2-chloro-N-[[6-[2-(2-fluoroethylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25262934
2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25261384
2-chloro-N-[[6-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422651
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062
2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 175265652
5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 143788108
2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 174605181
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705
2-chloro-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 3601899
2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422814

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate (CID 57422922) is 9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate is CC(C)N(CC(C)(C)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate?
The InChIKey is CLBYWAGLGWAITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN4O6S2/c1-22(2)42(36(45)48-20-29-26-13-7-5-11-24(26)25-12-6-8-14-27(25)29)21-37(3,4)50(46,47)23-17-18-31-32(19-23)49-35(39-31)41-34(44)40-33(43)28-15-9-10-16-30(28)38/h5-19,22,29H,20-21H2,1-4H3,(H2,39,40,41,43,44).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate?
9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate has a molecular weight of 731.30 g/mol, XLogP of 8.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 57422922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).