tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate

C22H26BrNO5S — CID 16746525

IUPACtert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate
SMILESC=CC(COCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C22H26BrNO5S/c1-5-18(16-28-15-17-11-7-6-8-12-17)24(21(25)29-22(2,3)4)30(26,27)20-14-10-9-13-19(20)23/h5-14,18H,1,15-16H2,2-4H3
InChIKeyCFUSFSNVDYKBQZ-UHFFFAOYSA-N
MW496.42 g/mol
LogP5.15
Rot. Bonds8

About tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate

tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate (PubChem CID 16746525) has the molecular formula C22H26BrNO5S and a molecular weight of 496.42 g/mol. Its IUPAC name is tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate
PubChem CID16746525
Molecular FormulaC22H26BrNO5S
Molecular Weight496.42 g/mol
Exact Mass495.07
IUPAC Nametert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate
SMILESC=CC(COCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C22H26BrNO5S/c1-5-18(16-28-15-17-11-7-6-8-12-17)24(21(25)29-22(2,3)4)30(26,27)20-14-10-9-13-19(20)23/h5-14,18H,1,15-16H2,2-4H3
InChIKeyCFUSFSNVDYKBQZ-UHFFFAOYSA-N
XLogP5.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 16746538
CID 16746538
CID 101575771
CID 101575771
CID 134935451
CID 134935451
CID 135057982
CID 135057982
CID 146169072
CID 146169072
CID 3486978
CID 3486978
CID 3679553
CID 3679553
CID 3814106
CID 3814106
CID 3870466
CID 3870466
CID 7169769
CID 7169769
CID 7169792
CID 7169792
CID 10971415
CID 10971415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate (CID 16746525) is tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate is C=CC(COCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate?
The InChIKey is CFUSFSNVDYKBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5S/c1-5-18(16-28-15-17-11-7-6-8-12-17)24(21(25)29-22(2,3)4)30(26,27)20-14-10-9-13-19(20)23/h5-14,18H,1,15-16H2,2-4H3.
What are the key properties of tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate?
tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate has a molecular weight of 496.42 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate is sourced from PubChem (CID 16746525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).