4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide

C21H26N4O3S — CID 49057838

IUPAC4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1CN1CCSCC1
InChIInChI=1S/C21H26N4O3S/c26-21(6-3-11-22-18-7-9-19(10-8-18)25(27)28)23-20-5-2-1-4-17(20)16-24-12-14-29-15-13-24/h1-2,4-5,7-10,22H,3,6,11-16H2,(H,23,26)
InChIKeyPCFIRANXAPSCSZ-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.97
Rot. Bonds9

About 4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide

4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide (PubChem CID 49057838) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
PubChem CID49057838
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1CN1CCSCC1
InChIInChI=1S/C21H26N4O3S/c26-21(6-3-11-22-18-7-9-19(10-8-18)25(27)28)23-20-5-2-1-4-17(20)16-24-12-14-29-15-13-24/h1-2,4-5,7-10,22H,3,6,11-16H2,(H,23,26)
InChIKeyPCFIRANXAPSCSZ-UHFFFAOYSA-N
XLogP3.97
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-amino-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869740
2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 47086703
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
(E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 49004967
N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide
CID 34731348
4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 49057882
2-(4-fluorophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 49004814
3-(2-methylpropoxy)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 51100289
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55676806
2-(4-sulfamoylphenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 56539073
N-(3-bromophenyl)-4-(4-nitroanilino)butanamide
CID 29199698
4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55204824

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
The IUPAC name of 4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide (CID 49057838) is 4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
The canonical SMILES for 4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide is O=C(CCCNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1CN1CCSCC1.
What is the InChIKey of 4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
The InChIKey is PCFIRANXAPSCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c26-21(6-3-11-22-18-7-9-19(10-8-18)25(27)28)23-20-5-2-1-4-17(20)16-24-12-14-29-15-13-24/h1-2,4-5,7-10,22H,3,6,11-16H2,(H,23,26).
What are the key properties of 4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide?
4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide has a molecular weight of 414.53 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 49057838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).