tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate

C19H27Cl2NO4S — CID 134416200

IUPACtert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)CCS(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H27Cl2NO4S/c1-12(2)8-16(22-18(24)26-19(3,4)5)17(23)6-7-27(25)15-10-13(20)9-14(21)11-15/h9-12,16H,6-8H2,1-5H3,(H,22,24)
InChIKeyFMNGSJCEDMQVNS-UHFFFAOYSA-N
MW436.40 g/mol
LogP5.00
Rot. Bonds8

About tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate

tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate (PubChem CID 134416200) has the molecular formula C19H27Cl2NO4S and a molecular weight of 436.40 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate
PubChem CID134416200
Molecular FormulaC19H27Cl2NO4S
Molecular Weight436.40 g/mol
Exact Mass435.10
IUPAC Nametert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)CCS(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H27Cl2NO4S/c1-12(2)8-16(22-18(24)26-19(3,4)5)17(23)6-7-27(25)15-10-13(20)9-14(21)11-15/h9-12,16H,6-8H2,1-5H3,(H,22,24)
InChIKeyFMNGSJCEDMQVNS-UHFFFAOYSA-N
XLogP5.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
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CID 70444747
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate
CID 146354391
2-[benzyl-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexyl]amino]acetic acid
CID 163245957
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate (CID 134416200) is tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)CCS(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate?
The InChIKey is FMNGSJCEDMQVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2NO4S/c1-12(2)8-16(22-18(24)26-19(3,4)5)17(23)6-7-27(25)15-10-13(20)9-14(21)11-15/h9-12,16H,6-8H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate?
tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate has a molecular weight of 436.40 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate is sourced from PubChem (CID 134416200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).