2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

C21H25N5O6S — CID 92660635

IUPAC2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1cccc(N(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)c1
InChIInChI=1S/C21H25N5O6S/c1-16-4-3-5-18(12-16)25(33(2,30)31)15-21(27)23-22-14-17-13-19(26(28)29)6-7-20(17)24-8-10-32-11-9-24/h3-7,12-14H,8-11,15H2,1-2H3,(H,23,27)/b22-14-
InChIKeyBIKSPUKMQMGJMG-HMAPJEAMSA-N
MW475.53 g/mol
LogP1.66
Rot. Bonds8

About 2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 92660635) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
PubChem CID92660635
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC Name2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1cccc(N(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)c1
InChIInChI=1S/C21H25N5O6S/c1-16-4-3-5-18(12-16)25(33(2,30)31)15-21(27)23-22-14-17-13-19(26(28)29)6-7-20(17)24-8-10-32-11-9-24/h3-7,12-14H,8-11,15H2,1-2H3,(H,23,27)/b22-14-
InChIKeyBIKSPUKMQMGJMG-HMAPJEAMSA-N
XLogP1.66
TPSA134.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 43880023
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 3775043
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 98093667
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 98114804
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 98061871
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide
CID 124539855
3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126126118
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide
CID 43880141
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 94837768
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 6876829
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 92661296

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (CID 92660635) is 2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is Cc1cccc(N(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is BIKSPUKMQMGJMG-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H25N5O6S/c1-16-4-3-5-18(12-16)25(33(2,30)31)15-21(27)23-22-14-17-13-19(26(28)29)6-7-20(17)24-8-10-32-11-9-24/h3-7,12-14H,8-11,15H2,1-2H3,(H,23,27)/b22-14-.
What are the key properties of 2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?
2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 475.53 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 92660635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).