2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide

C21H24N4O7S — CID 17193049

IUPAC2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C21H24N4O7S/c26-20(11-12-23-33(30,31)17-9-7-15(8-10-17)25(28)29)24-19-6-2-1-5-18(19)21(27)22-14-16-4-3-13-32-16/h1-2,5-10,16,23H,3-4,11-14H2,(H,22,27)(H,24,26)
InChIKeyWWJDBOCTQFJFIF-UHFFFAOYSA-N
MW476.51 g/mol
LogP1.81
Rot. Bonds10

About 2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17193049) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17193049
Molecular FormulaC21H24N4O7S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C21H24N4O7S/c26-20(11-12-23-33(30,31)17-9-7-15(8-10-17)25(28)29)24-19-6-2-1-5-18(19)21(27)22-14-16-4-3-13-32-16/h1-2,5-10,16,23H,3-4,11-14H2,(H,22,27)(H,24,26)
InChIKeyWWJDBOCTQFJFIF-UHFFFAOYSA-N
XLogP1.81
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1310311
2-(4-nitrophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1310310
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42426628
2-(benzenesulfonamido)-N-(oxolan-2-ylmethyl)benzamide
CID 2981527
2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415549
2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17361743
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
2-(3-cyclohexylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17321079
3-[(4-nitrophenyl)sulfonylamino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 17192801
N-[[(2R)-oxolan-2-yl]methyl]-2-[(4-phenoxyphenyl)sulfonylamino]benzamide
CID 99949677
N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenoxybutanoylamino)benzamide
CID 41145376

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 17193049) is 2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide is O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is WWJDBOCTQFJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7S/c26-20(11-12-23-33(30,31)17-9-7-15(8-10-17)25(28)29)24-19-6-2-1-5-18(19)21(27)22-14-16-4-3-13-32-16/h1-2,5-10,16,23H,3-4,11-14H2,(H,22,27)(H,24,26).
What are the key properties of 2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 476.51 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-nitrophenyl)sulfonylamino]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17193049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).