N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide

C40H54ClN5O5S — CID 59685735

IUPACN-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCO)cc2C)C(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C40H54ClN5O5S/c1-4-6-7-8-9-10-11-12-13-16-24-42-52(50,51)33-20-21-34(41)36(29-33)44-39(48)38(40(49)46-25-23-31-17-14-15-18-37(31)46)43-35-22-19-32(28-30(35)3)45(5-2)26-27-47/h14-15,17-22,28-29,42,47H,4-13,16,23-27H2,1-3H3,(H,44,48)/b43-38+
InChIKeyBULGZHZZECFZHM-ACBUMRBESA-N
MW752.42 g/mol
LogP7.97
Rot. Bonds21

About N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide

N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide (PubChem CID 59685735) has the molecular formula C40H54ClN5O5S and a molecular weight of 752.42 g/mol. Its IUPAC name is N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide
PubChem CID59685735
Molecular FormulaC40H54ClN5O5S
Molecular Weight752.42 g/mol
Exact Mass751.35
IUPAC NameN-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCO)cc2C)C(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C40H54ClN5O5S/c1-4-6-7-8-9-10-11-12-13-16-24-42-52(50,51)33-20-21-34(41)36(29-33)44-39(48)38(40(49)46-25-23-31-17-14-15-18-37(31)46)43-35-22-19-32(28-30(35)3)45(5-2)26-27-47/h14-15,17-22,28-29,42,47H,4-13,16,23-27H2,1-3H3,(H,44,48)/b43-38+
InChIKeyBULGZHZZECFZHM-ACBUMRBESA-N
XLogP7.97
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.42
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide?
The IUPAC name of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide (CID 59685735) is N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide.
What is the SMILES notation for N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide?
The canonical SMILES for N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide is CCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)/C(=N\c2ccc(N(CC)CCO)cc2C)C(=O)N2CCc3ccccc32)c1.
What is the InChIKey of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide?
The InChIKey is BULGZHZZECFZHM-ACBUMRBESA-N. The full InChI is InChI=1S/C40H54ClN5O5S/c1-4-6-7-8-9-10-11-12-13-16-24-42-52(50,51)33-20-21-34(41)36(29-33)44-39(48)38(40(49)46-25-23-31-17-14-15-18-37(31)46)43-35-22-19-32(28-30(35)3)45(5-2)26-27-47/h14-15,17-22,28-29,42,47H,4-13,16,23-27H2,1-3H3,(H,44,48)/b43-38+.
What are the key properties of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide?
N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide has a molecular weight of 752.42 g/mol, XLogP of 7.97, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-3-(2,3-dihydroindol-1-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxopropanamide is sourced from PubChem (CID 59685735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).