N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride

C12H17ClN4O5S2 — CID 119305408

IUPACN-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CSCN1
InChIInChI=1S/C12H16N4O5S2.ClH/c17-12(11-7-22-8-14-11)13-5-6-15-23(20,21)10-3-1-9(2-4-10)16(18)19;/h1-4,11,14-15H,5-8H2,(H,13,17);1H
InChIKeyAAAYEGVJXULDEK-UHFFFAOYSA-N
MW396.88 g/mol
LogP0.07
Rot. Bonds7

About N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride

N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride (PubChem CID 119305408) has the molecular formula C12H17ClN4O5S2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
PubChem CID119305408
Molecular FormulaC12H17ClN4O5S2
Molecular Weight396.88 g/mol
Exact Mass396.03
IUPAC NameN-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CSCN1
InChIInChI=1S/C12H16N4O5S2.ClH/c17-12(11-7-22-8-14-11)13-5-6-15-23(20,21)10-3-1-9(2-4-10)16(18)19;/h1-4,11,14-15H,5-8H2,(H,13,17);1H
InChIKeyAAAYEGVJXULDEK-UHFFFAOYSA-N
XLogP0.07
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119752401
(2R,3S)-2-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]morpholine-3-carboxamide
CID 120928111
4-hydroxy-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 119755120
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108572388
3-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119305416
1-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119305426
2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate
CID 11775674
2-(4-fluorophenyl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 60583708
4-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 119305436
(4S)-N-(2-acetamidoethyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119268318
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 119752383
4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 119752364

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride (CID 119305408) is N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride is Cl.O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CSCN1.
What is the InChIKey of N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
The InChIKey is AAAYEGVJXULDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5S2.ClH/c17-12(11-7-22-8-14-11)13-5-6-15-23(20,21)10-3-1-9(2-4-10)16(18)19;/h1-4,11,14-15H,5-8H2,(H,13,17);1H.
What are the key properties of N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride has a molecular weight of 396.88 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119305408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).