N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide

C25H24ClN5O4S — CID 10233106

IUPACN-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide
SMILESCN(C(Cc1cccc(/C(N)=N/O)c1)C(=O)Nc1ccc(-c2ccc(Cl)cc2C#N)cc1)S(C)(=O)=O
InChIInChI=1S/C25H24ClN5O4S/c1-31(36(2,34)35)23(13-16-4-3-5-18(12-16)24(28)30-33)25(32)29-21-9-6-17(7-10-21)22-11-8-20(26)14-19(22)15-27/h3-12,14,23,33H,13H2,1-2H3,(H2,28,30)(H,29,32)
InChIKeyJTITVQACLWGLIV-UHFFFAOYSA-N
MW526.02 g/mol
LogP3.41
Rot. Bonds8

About N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide

N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide (PubChem CID 10233106) has the molecular formula C25H24ClN5O4S and a molecular weight of 526.02 g/mol. Its IUPAC name is N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide
PubChem CID10233106
Molecular FormulaC25H24ClN5O4S
Molecular Weight526.02 g/mol
Exact Mass525.12
IUPAC NameN-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide
SMILESCN(C(Cc1cccc(/C(N)=N/O)c1)C(=O)Nc1ccc(-c2ccc(Cl)cc2C#N)cc1)S(C)(=O)=O
InChIInChI=1S/C25H24ClN5O4S/c1-31(36(2,34)35)23(13-16-4-3-5-18(12-16)24(28)30-33)25(32)29-21-9-6-17(7-10-21)22-11-8-20(26)14-19(22)15-27/h3-12,14,23,33H,13H2,1-2H3,(H2,28,30)(H,29,32)
InChIKeyJTITVQACLWGLIV-UHFFFAOYSA-N
XLogP3.41
TPSA148.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid
CID 10211278
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756
(2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide
CID 142656074
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702
N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 91401190
1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 91595301
3-[2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-2-(1,3-thiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
CID 168874712
2-(3-chlorophenyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 76945550
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
(2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid
CID 159137740
3-[(4-chlorophenyl)sulfonylmethyl]-N'-hydroxybenzenecarboximidamide
CID 2819006
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 151576876

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide?
The IUPAC name of N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide (CID 10233106) is N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide.
What is the SMILES notation for N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide?
The canonical SMILES for N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide is CN(C(Cc1cccc(/C(N)=N/O)c1)C(=O)Nc1ccc(-c2ccc(Cl)cc2C#N)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide?
The InChIKey is JTITVQACLWGLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4S/c1-31(36(2,34)35)23(13-16-4-3-5-18(12-16)24(28)30-33)25(32)29-21-9-6-17(7-10-21)22-11-8-20(26)14-19(22)15-27/h3-12,14,23,33H,13H2,1-2H3,(H2,28,30)(H,29,32).
What are the key properties of N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide?
N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide has a molecular weight of 526.02 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide is sourced from PubChem (CID 10233106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).