N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide

C40H45N5O4S — CID 23383006

IUPACN-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide
SMILESCCCCc1ccc(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1
InChIInChI=1S/C40H45N5O4S/c1-6-8-14-29-19-21-31(22-20-29)42-40(47)37(43-34-24-23-32(27-28(34)3)45(7-2)26-25-41-50(5,48)49)39(46)36-33-17-12-13-18-35(33)44(4)38(36)30-15-10-9-11-16-30/h9-13,15-24,27,41H,6-8,14,25-26H2,1-5H3,(H,42,47)/b43-37-
InChIKeyFFLQJYHASCURSX-KRVRMENKSA-N
MW691.90 g/mol
LogP7.47
Rot. Bonds15

About N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide

N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide (PubChem CID 23383006) has the molecular formula C40H45N5O4S and a molecular weight of 691.90 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide
PubChem CID23383006
Molecular FormulaC40H45N5O4S
Molecular Weight691.90 g/mol
Exact Mass691.32
IUPAC NameN-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide
SMILESCCCCc1ccc(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1
InChIInChI=1S/C40H45N5O4S/c1-6-8-14-29-19-21-31(22-20-29)42-40(47)37(43-34-24-23-32(27-28(34)3)45(7-2)26-25-41-50(5,48)49)39(46)36-33-17-12-13-18-35(33)44(4)38(36)30-15-10-9-11-16-30/h9-13,15-24,27,41H,6-8,14,25-26H2,1-5H3,(H,42,47)/b43-37-
InChIKeyFFLQJYHASCURSX-KRVRMENKSA-N
XLogP7.47
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.90
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide
CID 23382975
11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid
CID 59800119
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide
CID 27274822
tetradecyl 3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methoxybenzoate
CID 58825253
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate
CID 59705946
4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
CID 35206132
dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate
CID 59894110
N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide
CID 58825259
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide?
The IUPAC name of N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide (CID 23383006) is N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide?
The canonical SMILES for N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide is CCCCc1ccc(NC(=O)/C(=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide?
The InChIKey is FFLQJYHASCURSX-KRVRMENKSA-N. The full InChI is InChI=1S/C40H45N5O4S/c1-6-8-14-29-19-21-31(22-20-29)42-40(47)37(43-34-24-23-32(27-28(34)3)45(7-2)26-25-41-50(5,48)49)39(46)36-33-17-12-13-18-35(33)44(4)38(36)30-15-10-9-11-16-30/h9-13,15-24,27,41H,6-8,14,25-26H2,1-5H3,(H,42,47)/b43-37-.
What are the key properties of N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide?
N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide has a molecular weight of 691.90 g/mol, XLogP of 7.47, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanamide is sourced from PubChem (CID 23383006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).