carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate

C25H23Cl2N3O4S — CID 87926671

IUPACcarbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate
SMILESCCc1nc2cc(Cl)c(Cl)cc2n1-c1ccc(CCc2cc(C)ccc2S(=O)(=O)OC(N)=O)cc1
InChIInChI=1S/C25H23Cl2N3O4S/c1-3-24-29-21-13-19(26)20(27)14-22(21)30(24)18-9-6-16(7-10-18)5-8-17-12-15(2)4-11-23(17)35(32,33)34-25(28)31/h4,6-7,9-14H,3,5,8H2,1-2H3,(H2,28,31)
InChIKeyUUAGHKHMHDUAQH-UHFFFAOYSA-N
MW532.45 g/mol
LogP5.77
Rot. Bonds7

About carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate

carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate (PubChem CID 87926671) has the molecular formula C25H23Cl2N3O4S and a molecular weight of 532.45 g/mol. Its IUPAC name is carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namecarbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate
PubChem CID87926671
Molecular FormulaC25H23Cl2N3O4S
Molecular Weight532.45 g/mol
Exact Mass531.08
IUPAC Namecarbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate
SMILESCCc1nc2cc(Cl)c(Cl)cc2n1-c1ccc(CCc2cc(C)ccc2S(=O)(=O)OC(N)=O)cc1
InChIInChI=1S/C25H23Cl2N3O4S/c1-3-24-29-21-13-19(26)20(27)14-22(21)30(24)18-9-6-16(7-10-18)5-8-17-12-15(2)4-11-23(17)35(32,33)34-25(28)31/h4,6-7,9-14H,3,5,8H2,1-2H3,(H2,28,31)
InChIKeyUUAGHKHMHDUAQH-UHFFFAOYSA-N
XLogP5.77
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.45
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate?
The IUPAC name of carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate (CID 87926671) is carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate.
What is the SMILES notation for carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate?
The canonical SMILES for carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate is CCc1nc2cc(Cl)c(Cl)cc2n1-c1ccc(CCc2cc(C)ccc2S(=O)(=O)OC(N)=O)cc1.
What is the InChIKey of carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate?
The InChIKey is UUAGHKHMHDUAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O4S/c1-3-24-29-21-13-19(26)20(27)14-22(21)30(24)18-9-6-16(7-10-18)5-8-17-12-15(2)4-11-23(17)35(32,33)34-25(28)31/h4,6-7,9-14H,3,5,8H2,1-2H3,(H2,28,31).
What are the key properties of carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate?
carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate has a molecular weight of 532.45 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate is sourced from PubChem (CID 87926671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).