tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate

C12H16ClNO4S — CID 130114902

IUPACtert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H16ClNO4S/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)19(13,16)17/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyZHZTYLZUHTZGAM-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate

tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate (PubChem CID 130114902) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
PubChem CID130114902
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Nametert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H16ClNO4S/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)19(13,16)17/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyZHZTYLZUHTZGAM-UHFFFAOYSA-N
XLogP2.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(3-chlorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
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tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
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tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
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tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate (CID 130114902) is tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate?
The InChIKey is ZHZTYLZUHTZGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)19(13,16)17/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate?
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate has a molecular weight of 305.78 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate is sourced from PubChem (CID 130114902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).