2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid

C16H21N3O5S — CID 119210504

IUPAC2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O5S/c20-15(18-8-9-25-11-14(18)10-16(21)22)2-1-7-17-12-3-5-13(6-4-12)19(23)24/h3-6,14,17H,1-2,7-11H2,(H,21,22)
InChIKeyIPQZNIZDGKCMFL-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.21
Rot. Bonds8

About 2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210504) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210504
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O5S/c20-15(18-8-9-25-11-14(18)10-16(21)22)2-1-7-17-12-3-5-13(6-4-12)19(23)24/h3-6,14,17H,1-2,7-11H2,(H,21,22)
InChIKeyIPQZNIZDGKCMFL-UHFFFAOYSA-N
XLogP2.21
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.21
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

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 60605793
(2R)-1-[4-(4-nitroanilino)butanoyl]pyrrolidine-2-carboxamide
CID 95339539
1-(2-methylpiperazin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119472449
5-(4-nitroanilino)pentanoic acid
CID 28972234
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131
4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
CID 119251285
6-(4-nitroanilino)hexanoic acid
CID 15992782
1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119417254
2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66443081
2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 120520746
(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950694

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid (CID 119210504) is 2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)CCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is IPQZNIZDGKCMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c20-15(18-8-9-25-11-14(18)10-16(21)22)2-1-7-17-12-3-5-13(6-4-12)19(23)24/h3-6,14,17H,1-2,7-11H2,(H,21,22).
What are the key properties of 2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 367.43 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).