2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride

C14H21ClN4O5S — CID 119511611

IUPAC2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
SMILESCN(CC(=O)NCC1CCCN1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H20N4O5S.ClH/c1-17(10-14(19)16-9-11-4-3-7-15-11)24(22,23)13-6-2-5-12(8-13)18(20)21;/h2,5-6,8,11,15H,3-4,7,9-10H2,1H3,(H,16,19);1H
InChIKeyPIPVLKSCQVJXMQ-UHFFFAOYSA-N
MW392.87 g/mol
LogP0.51
Rot. Bonds7

About 2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride

2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride (PubChem CID 119511611) has the molecular formula C14H21ClN4O5S and a molecular weight of 392.87 g/mol. Its IUPAC name is 2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
PubChem CID119511611
Molecular FormulaC14H21ClN4O5S
Molecular Weight392.87 g/mol
Exact Mass392.09
IUPAC Name2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
SMILESCN(CC(=O)NCC1CCCN1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H20N4O5S.ClH/c1-17(10-14(19)16-9-11-4-3-7-15-11)24(22,23)13-6-2-5-12(8-13)18(20)21;/h2,5-6,8,11,15H,3-4,7,9-10H2,1H3,(H,16,19);1H
InChIKeyPIPVLKSCQVJXMQ-UHFFFAOYSA-N
XLogP0.51
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 26217755
2-(3-nitrophenyl)-N-(piperidin-2-ylmethyl)acetamide
CID 115736889
N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
CID 112788650
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 119573617
N-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119561319
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607399
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 26217725
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 26217769
N-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 119561320
2-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 55084672
N-(2-chloro-4-methylphenyl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 112788630
N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119471305

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride (CID 119511611) is 2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride is CN(CC(=O)NCC1CCCN1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
The InChIKey is PIPVLKSCQVJXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5S.ClH/c1-17(10-14(19)16-9-11-4-3-7-15-11)24(22,23)13-6-2-5-12(8-13)18(20)21;/h2,5-6,8,11,15H,3-4,7,9-10H2,1H3,(H,16,19);1H.
What are the key properties of 2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride has a molecular weight of 392.87 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 119511611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).