methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

C30H25Cl2N5O7S — CID 10190001

IUPACmethyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)/N=C(\N)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C30H25Cl2N5O7S/c1-44-29(39)26(17-18-5-7-19(8-6-18)34-28(38)27-24(31)3-2-4-25(27)32)36-30(33)35-20-9-13-22(14-10-20)45(42,43)23-15-11-21(12-16-23)37(40)41/h2-16,26H,17H2,1H3,(H,34,38)(H3,33,35,36)/t26-/m0/s1
InChIKeyYXNNGXGDSZYVBB-SANMLTNESA-N
MW670.53 g/mol
LogP5.50
Rot. Bonds10

About methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (PubChem CID 10190001) has the molecular formula C30H25Cl2N5O7S and a molecular weight of 670.53 g/mol. Its IUPAC name is methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
PubChem CID10190001
Molecular FormulaC30H25Cl2N5O7S
Molecular Weight670.53 g/mol
Exact Mass669.09
IUPAC Namemethyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)/N=C(\N)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C30H25Cl2N5O7S/c1-44-29(39)26(17-18-5-7-19(8-6-18)34-28(38)27-24(31)3-2-4-25(27)32)36-30(33)35-20-9-13-22(14-10-20)45(42,43)23-15-11-21(12-16-23)37(40)41/h2-16,26H,17H2,1H3,(H,34,38)(H3,33,35,36)/t26-/m0/s1
InChIKeyYXNNGXGDSZYVBB-SANMLTNESA-N
XLogP5.50
TPSA183.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.53
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 10232620
2,6-dichloro-N-(4-nitrophenyl)benzamide
CID 4206634
methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 23383932
methyl (2S)-2-[[amino-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]anilino]methylidene]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 10283228
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375539
N-[4-(4-nitrophenyl)sulfonylphenyl]furan-2-carboxamide
CID 26199992
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-nitrophenyl)propanoate
CID 174425160
[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 134093092
methyl 2-isocyanato-3-(4-nitrophenyl)propanoate
CID 19752565
2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide
CID 164629093
methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
CID 12044227

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (CID 10190001) is methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)/N=C(\N)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The InChIKey is YXNNGXGDSZYVBB-SANMLTNESA-N. The full InChI is InChI=1S/C30H25Cl2N5O7S/c1-44-29(39)26(17-18-5-7-19(8-6-18)34-28(38)27-24(31)3-2-4-25(27)32)36-30(33)35-20-9-13-22(14-10-20)45(42,43)23-15-11-21(12-16-23)37(40)41/h2-16,26H,17H2,1H3,(H,34,38)(H3,33,35,36)/t26-/m0/s1.
What are the key properties of methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate has a molecular weight of 670.53 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[amino-[4-(4-nitrophenyl)sulfonylanilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is sourced from PubChem (CID 10190001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).