tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate

C23H33N3O6S3 — CID 130358178

IUPACtert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1
InChIInChI=1S/C23H33N3O6S3/c1-23(2,3)32-22(27)25-17-18-5-10-21(33-18)35(30,31)20-8-6-19(7-9-20)34(28,29)16-15-26-13-4-11-24-12-14-26/h5-10,24H,4,11-17H2,1-3H3,(H,25,27)
InChIKeyYJMRIOJGRQXGFZ-UHFFFAOYSA-N
MW543.73 g/mol
LogP2.67
Rot. Bonds8

About tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate

tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate (PubChem CID 130358178) has the molecular formula C23H33N3O6S3 and a molecular weight of 543.73 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate
PubChem CID130358178
Molecular FormulaC23H33N3O6S3
Molecular Weight543.73 g/mol
Exact Mass543.15
IUPAC Nametert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1
InChIInChI=1S/C23H33N3O6S3/c1-23(2,3)32-22(27)25-17-18-5-10-21(33-18)35(30,31)20-8-6-19(7-9-20)34(28,29)16-15-26-13-4-11-24-12-14-26/h5-10,24H,4,11-17H2,1-3H3,(H,25,27)
InChIKeyYJMRIOJGRQXGFZ-UHFFFAOYSA-N
XLogP2.67
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate with MolForge

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Related Compounds

1-[4-[2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 130344885
US10807974, Example 38
CID 130344886
US10807974, Example 35
CID 130358400
[5-[4-[2-(1,4-Diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;trihydrochloride
CID 141671496
US10807974, Example 37
CID 130358260
4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride
CID 138618906
tert-Butyl ((phenylsulfonyl)(thiophen-2-yl)methyl)carbamate
CID 23730656
benzyl-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 89790041
Tert-butyl 3-(1-thiophen-2-ylethylamino)azepane-1-carboxylate
CID 103783553
[(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 118113328
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 118113330
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid
CID 118113437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate (CID 130358178) is tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1.
What is the InChIKey of tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate?
The InChIKey is YJMRIOJGRQXGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6S3/c1-23(2,3)32-22(27)25-17-18-5-10-21(33-18)35(30,31)20-8-6-19(7-9-20)34(28,29)16-15-26-13-4-11-24-12-14-26/h5-10,24H,4,11-17H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate has a molecular weight of 543.73 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 130358178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).