tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate

C23H32N2O4S2 — CID 25132204

IUPACtert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate
SMILESC/C(=C\CC1CCC(NC(=O)OC(C)(C)C)CC1)CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C23H32N2O4S2/c1-16(15-31(27,28)22-25-19-7-5-6-8-20(19)30-22)9-10-17-11-13-18(14-12-17)24-21(26)29-23(2,3)4/h5-9,17-18H,10-15H2,1-4H3,(H,24,26)/b16-9+
InChIKeyJIVGNLWFSXTGPJ-CXUHLZMHSA-N
MW464.65 g/mol
LogP5.49
Rot. Bonds6

About tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate

tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate (PubChem CID 25132204) has the molecular formula C23H32N2O4S2 and a molecular weight of 464.65 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate
PubChem CID25132204
Molecular FormulaC23H32N2O4S2
Molecular Weight464.65 g/mol
Exact Mass464.18
IUPAC Nametert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate
SMILESC/C(=C\CC1CCC(NC(=O)OC(C)(C)C)CC1)CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C23H32N2O4S2/c1-16(15-31(27,28)22-25-19-7-5-6-8-20(19)30-22)9-10-17-11-13-18(14-12-17)24-21(26)29-23(2,3)4/h5-9,17-18H,10-15H2,1-4H3,(H,24,26)/b16-9+
InChIKeyJIVGNLWFSXTGPJ-CXUHLZMHSA-N
XLogP5.49
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate
CID 169112911
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CID 68716652
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole
CID 102124095
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate (CID 25132204) is tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate is C/C(=C\CC1CCC(NC(=O)OC(C)(C)C)CC1)CS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate?
The InChIKey is JIVGNLWFSXTGPJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H32N2O4S2/c1-16(15-31(27,28)22-25-19-7-5-6-8-20(19)30-22)9-10-17-11-13-18(14-12-17)24-21(26)29-23(2,3)4/h5-9,17-18H,10-15H2,1-4H3,(H,24,26)/b16-9+.
What are the key properties of tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate?
tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate has a molecular weight of 464.65 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate is sourced from PubChem (CID 25132204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).