2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid

C16H16N2O6S2 — CID 10408435

IUPAC2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6S2/c19-16(20)11-12-1-5-14(6-2-12)25-10-9-17-26(23,24)15-7-3-13(4-8-15)18(21)22/h1-8,17H,9-11H2,(H,19,20)
InChIKeyGAKMCEAPAAPESH-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.29
Rot. Bonds9

About 2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid

2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid (PubChem CID 10408435) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid
PubChem CID10408435
Molecular FormulaC16H16N2O6S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Name2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6S2/c19-16(20)11-12-1-5-14(6-2-12)25-10-9-17-26(23,24)15-7-3-13(4-8-15)18(21)22/h1-8,17H,9-11H2,(H,19,20)
InChIKeyGAKMCEAPAAPESH-UHFFFAOYSA-N
XLogP2.29
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.29
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

(s)-(4-Nitro-benzenesulfonylamino)-phenyl-acetic acid
CID 362697
(4-Benzyloxycarbonylamino-benzenesulfonylamino)-acetic acid
CID 44287705
3-[(Benzylsulfonyl)amino]-3-(3-nitrophenyl)propanoic acid
CID 3403075
N-(4-Nitrophenylsulfonyl)-L-phenylalanine
CID 7019161
(2R)-[(4-Nitrobenzene-1-sulfonyl)amino](phenyl)acetic acid
CID 362696
2-(Benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid
CID 2747354
2-((4-Nitrophenyl)sulfonamido)-2-phenylacetic acid
CID 500046
3-(4-Fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 4080139
4-[4-[6-Fluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
CID 67579785
4-[4-[6,6,6-Trifluoro-1-[(4-nitrophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
CID 67579794
2-[2-Fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid
CID 67586370
2-[2,6-Difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid
CID 67587066

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid (CID 10408435) is 2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid is O=C(O)Cc1ccc(SCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid?
The InChIKey is GAKMCEAPAAPESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c19-16(20)11-12-1-5-14(6-2-12)25-10-9-17-26(23,24)15-7-3-13(4-8-15)18(21)22/h1-8,17H,9-11H2,(H,19,20).
What are the key properties of 2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid?
2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid has a molecular weight of 396.45 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 10408435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).