N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide

C42H37Cl2FN2O4S — CID 58531645

IUPACN-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
SMILESCC(C)CN(Cc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C42H37Cl2FN2O4S/c1-28(2)24-46(42(49)36-15-14-32-8-3-4-9-35(32)21-36)25-30-6-5-7-31(20-30)27-47(52(50,51)40-23-37(43)22-39(44)41(40)48)26-29-10-12-33(13-11-29)34-16-18-38(45)19-17-34/h3-23,28,48H,24-27H2,1-2H3
InChIKeyZCUFSDASTJIZSP-UHFFFAOYSA-N
MW755.74 g/mol
LogP10.35
Rot. Bonds12

About N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide

N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide (PubChem CID 58531645) has the molecular formula C42H37Cl2FN2O4S and a molecular weight of 755.74 g/mol. Its IUPAC name is N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
PubChem CID58531645
Molecular FormulaC42H37Cl2FN2O4S
Molecular Weight755.74 g/mol
Exact Mass754.18
IUPAC NameN-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
SMILESCC(C)CN(Cc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C42H37Cl2FN2O4S/c1-28(2)24-46(42(49)36-15-14-32-8-3-4-9-35(32)21-36)25-30-6-5-7-31(20-30)27-47(52(50,51)40-23-37(43)22-39(44)41(40)48)26-29-10-12-33(13-11-29)34-16-18-38(45)19-17-34/h3-23,28,48H,24-27H2,1-2H3
InChIKeyZCUFSDASTJIZSP-UHFFFAOYSA-N
XLogP10.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.74
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide?
The IUPAC name of N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide (CID 58531645) is N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide?
The canonical SMILES for N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide is CC(C)CN(Cc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide?
The InChIKey is ZCUFSDASTJIZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37Cl2FN2O4S/c1-28(2)24-46(42(49)36-15-14-32-8-3-4-9-35(32)21-36)25-30-6-5-7-31(20-30)27-47(52(50,51)40-23-37(43)22-39(44)41(40)48)26-29-10-12-33(13-11-29)34-16-18-38(45)19-17-34/h3-23,28,48H,24-27H2,1-2H3.
What are the key properties of N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide?
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide has a molecular weight of 755.74 g/mol, XLogP of 10.35, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide is sourced from PubChem (CID 58531645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).