benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate

C18H17ClF3NO4S — CID 165482941

IUPACbenzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)C(CS(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C18H17ClF3NO4S/c19-28(25,26)13-16(18(20,21)22)23(11-14-7-3-1-4-8-14)17(24)27-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyXROATTHCFRJWRF-UHFFFAOYSA-N
MW435.85 g/mol
LogP4.32
Rot. Bonds7

About benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate

benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate (PubChem CID 165482941) has the molecular formula C18H17ClF3NO4S and a molecular weight of 435.85 g/mol. Its IUPAC name is benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate
PubChem CID165482941
Molecular FormulaC18H17ClF3NO4S
Molecular Weight435.85 g/mol
Exact Mass435.05
IUPAC Namebenzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)C(CS(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C18H17ClF3NO4S/c19-28(25,26)13-16(18(20,21)22)23(11-14-7-3-1-4-8-14)17(24)27-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyXROATTHCFRJWRF-UHFFFAOYSA-N
XLogP4.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl N-amino-N-benzylcarbamate;hydrochloride
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benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
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benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
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benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate
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CID 70968693
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Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate?
The IUPAC name of benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate (CID 165482941) is benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate.
What is the SMILES notation for benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate?
The canonical SMILES for benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate is O=C(OCc1ccccc1)N(Cc1ccccc1)C(CS(=O)(=O)Cl)C(F)(F)F.
What is the InChIKey of benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate?
The InChIKey is XROATTHCFRJWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO4S/c19-28(25,26)13-16(18(20,21)22)23(11-14-7-3-1-4-8-14)17(24)27-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2.
What are the key properties of benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate?
benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate has a molecular weight of 435.85 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate is sourced from PubChem (CID 165482941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).