tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate

C15H20BrNO4S — CID 164606961

IUPACtert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CS(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrNO4S/c1-14(2,3)21-13(18)17-15(7-8-15)10-22(19,20)12-6-4-5-11(16)9-12/h4-6,9H,7-8,10H2,1-3H3,(H,17,18)
InChIKeyBABKYUOVOACXGU-UHFFFAOYSA-N
MW390.30 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate

tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate (PubChem CID 164606961) has the molecular formula C15H20BrNO4S and a molecular weight of 390.30 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
PubChem CID164606961
Molecular FormulaC15H20BrNO4S
Molecular Weight390.30 g/mol
Exact Mass389.03
IUPAC Nametert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CS(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrNO4S/c1-14(2,3)21-13(18)17-15(7-8-15)10-22(19,20)12-6-4-5-11(16)9-12/h4-6,9H,7-8,10H2,1-3H3,(H,17,18)
InChIKeyBABKYUOVOACXGU-UHFFFAOYSA-N
XLogP3.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
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tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate (CID 164606961) is tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(CS(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate?
The InChIKey is BABKYUOVOACXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4S/c1-14(2,3)21-13(18)17-15(7-8-15)10-22(19,20)12-6-4-5-11(16)9-12/h4-6,9H,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate?
tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate has a molecular weight of 390.30 g/mol, XLogP of 3.28, 4 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-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate is sourced from PubChem (CID 164606961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).