1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea

C41H40N6O4S — CID 15295809

IUPAC1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C41H40N6O4S/c1-5-10-38-44-39-27(2)23-31(40-43-34-12-7-8-13-35(34)46(40)3)24-36(39)47(38)26-29-15-19-30(20-16-29)33-11-6-9-14-37(33)52(49,50)45-41(48)42-25-28-17-21-32(51-4)22-18-28/h6-9,11-24H,5,10,25-26H2,1-4H3,(H2,42,45,48)
InChIKeyXSJAHOXBWMJUHF-UHFFFAOYSA-N
MW712.88 g/mol
LogP7.76
Rot. Bonds11

About 1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea

1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea (PubChem CID 15295809) has the molecular formula C41H40N6O4S and a molecular weight of 712.88 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea
PubChem CID15295809
Molecular FormulaC41H40N6O4S
Molecular Weight712.88 g/mol
Exact Mass712.28
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C41H40N6O4S/c1-5-10-38-44-39-27(2)23-31(40-43-34-12-7-8-13-35(34)46(40)3)24-36(39)47(38)26-29-15-19-30(20-16-29)33-11-6-9-14-37(33)52(49,50)45-41(48)42-25-28-17-21-32(51-4)22-18-28/h6-9,11-24H,5,10,25-26H2,1-4H3,(H2,42,45,48)
InChIKeyXSJAHOXBWMJUHF-UHFFFAOYSA-N
XLogP7.76
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea (CID 15295809) is 1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea?
The InChIKey is XSJAHOXBWMJUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N6O4S/c1-5-10-38-44-39-27(2)23-31(40-43-34-12-7-8-13-35(34)46(40)3)24-36(39)47(38)26-29-15-19-30(20-16-29)33-11-6-9-14-37(33)52(49,50)45-41(48)42-25-28-17-21-32(51-4)22-18-28/h6-9,11-24H,5,10,25-26H2,1-4H3,(H2,42,45,48).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea?
1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea has a molecular weight of 712.88 g/mol, XLogP of 7.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylurea is sourced from PubChem (CID 15295809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).