tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H30BrN5O6S — CID 86662084

IUPACtert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2c(-c3nc(Br)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3ccccc32)cc1
InChIInChI=1S/C28H30BrN5O6S/c1-17-12-14-18(15-13-17)41(37,38)34-20-11-9-8-10-19(20)31-24(34)22-23(30-16-21(29)32-22)33(25(35)39-27(2,3)4)26(36)40-28(5,6)7/h8-16H,1-7H3
InChIKeyPFJMTTVRXDTLAE-UHFFFAOYSA-N
MW644.55 g/mol
LogP6.48
Rot. Bonds4

About tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 86662084) has the molecular formula C28H30BrN5O6S and a molecular weight of 644.55 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID86662084
Molecular FormulaC28H30BrN5O6S
Molecular Weight644.55 g/mol
Exact Mass643.11
IUPAC Nametert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2c(-c3nc(Br)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3ccccc32)cc1
InChIInChI=1S/C28H30BrN5O6S/c1-17-12-14-18(15-13-17)41(37,38)34-20-11-9-8-10-19(20)31-24(34)22-23(30-16-21(29)32-22)33(25(35)39-27(2,3)4)26(36)40-28(5,6)7/h8-16H,1-7H3
InChIKeyPFJMTTVRXDTLAE-UHFFFAOYSA-N
XLogP6.48
TPSA133.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-bromo-6-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
CID 58557085
2-(2,2-diphenylethenyl)-1-(4-methylphenyl)sulfonylbenzimidazole
CID 122223410
5-bromo-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 156524125
tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate
CID 142504316
1-(4-fluorophenyl)sulfonyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole
CID 155559230
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-quinazolin-4-ylcarbamate
CID 174779366
tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67425731
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
tert-butyl 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-ethyl-3-pyridinyl]-2-methylbenzimidazole-1-carboxylate
CID 122548227
tert-butyl 9-(4-methylphenyl)sulfonylfuro[2,3-b]carbazole-2-carboxylate
CID 50936709
tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate
CID 160555634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 86662084) is tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccc(S(=O)(=O)n2c(-c3nc(Br)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is PFJMTTVRXDTLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN5O6S/c1-17-12-14-18(15-13-17)41(37,38)34-20-11-9-8-10-19(20)31-24(34)22-23(30-16-21(29)32-22)33(25(35)39-27(2,3)4)26(36)40-28(5,6)7/h8-16H,1-7H3.
What are the key properties of tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 644.55 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 86662084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).