tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate

C45H46BrN5O8S4 — CID 87552626

IUPACtert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccccc2Br)c(S(=O)(=O)c2cccnc2)s1)C(=O)OC(C)(C)C.CN(Cc1cc(-c2ccccc2C#N)c(S(=O)(=O)c2cccnc2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H23N3O4S2.C22H23BrN2O4S2/c1-23(2,3)30-22(27)26(4)15-17-12-20(19-10-6-5-8-16(19)13-24)21(31-17)32(28,29)18-9-7-11-25-14-18;1-22(2,3)29-21(26)25(4)14-15-12-18(17-9-5-6-10-19(17)23)20(30-15)31(27,28)16-8-7-11-24-13-16/h5-12,14H,15H2,1-4H3;5-13H,14H2,1-4H3
InChIKeyBMFRINWRCGRWDM-UHFFFAOYSA-N
MW993.06 g/mol
LogP10.65
Rot. Bonds10

About tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 87552626) has the molecular formula C45H46BrN5O8S4 and a molecular weight of 993.06 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID87552626
Molecular FormulaC45H46BrN5O8S4
Molecular Weight993.06 g/mol
Exact Mass991.14
IUPAC Nametert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccccc2Br)c(S(=O)(=O)c2cccnc2)s1)C(=O)OC(C)(C)C.CN(Cc1cc(-c2ccccc2C#N)c(S(=O)(=O)c2cccnc2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H23N3O4S2.C22H23BrN2O4S2/c1-23(2,3)30-22(27)26(4)15-17-12-20(19-10-6-5-8-16(19)13-24)21(31-17)32(28,29)18-9-7-11-25-14-18;1-22(2,3)29-21(26)25(4)14-15-12-18(17-9-5-6-10-19(17)23)20(30-15)31(27,28)16-8-7-11-24-13-16/h5-12,14H,15H2,1-4H3;5-13H,14H2,1-4H3
InChIKeyBMFRINWRCGRWDM-UHFFFAOYSA-N
XLogP10.65
TPSA176.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.06
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68924551
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 68729933
tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
CID 87552605
(E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 172749499
tert-butyl N-methyl-N-[[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamate
CID 66974621
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66974416
tert-butyl N-[(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 69192836
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68927065
tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 87560261
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate
CID 140538105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (CID 87552626) is tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccccc2Br)c(S(=O)(=O)c2cccnc2)s1)C(=O)OC(C)(C)C.CN(Cc1cc(-c2ccccc2C#N)c(S(=O)(=O)c2cccnc2)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is BMFRINWRCGRWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2.C22H23BrN2O4S2/c1-23(2,3)30-22(27)26(4)15-17-12-20(19-10-6-5-8-16(19)13-24)21(31-17)32(28,29)18-9-7-11-25-14-18;1-22(2,3)29-21(26)25(4)14-15-12-18(17-9-5-6-10-19(17)23)20(30-15)31(27,28)16-8-7-11-24-13-16/h5-12,14H,15H2,1-4H3;5-13H,14H2,1-4H3.
What are the key properties of tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 993.06 g/mol, XLogP of 10.65, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-bromophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate;tert-butyl N-[[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 87552626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).