N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C24H26ClN3O6S — CID 4218159

IUPACN-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C24H26ClN3O6S/c1-17(2)27(35(32,33)21-11-12-22(25)23(13-21)28(30)31)16-24(29)26(14-19-7-5-4-6-8-19)15-20-10-9-18(3)34-20/h4-13,17H,14-16H2,1-3H3
InChIKeyUZUQSFVNZMBFSE-UHFFFAOYSA-N
MW520.01 g/mol
LogP4.78
Rot. Bonds10

About N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 4218159) has the molecular formula C24H26ClN3O6S and a molecular weight of 520.01 g/mol. Its IUPAC name is N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID4218159
Molecular FormulaC24H26ClN3O6S
Molecular Weight520.01 g/mol
Exact Mass519.12
IUPAC NameN-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C24H26ClN3O6S/c1-17(2)27(35(32,33)21-11-12-22(25)23(13-21)28(30)31)16-24(29)26(14-19-7-5-4-6-8-19)15-20-10-9-18(3)34-20/h4-13,17H,14-16H2,1-3H3
InChIKeyUZUQSFVNZMBFSE-UHFFFAOYSA-N
XLogP4.78
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.78
H-Bond Donors ≤ 50
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-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3634841
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4006078
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide
CID 4193810
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 4302814
N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 5061131
N-benzyl-2-[(4-chlorophenyl)sulfonyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3298683
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42773248
2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 42773545
N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3273372
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 4131943
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4260124
2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 3961353

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 4218159) is N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is UZUQSFVNZMBFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O6S/c1-17(2)27(35(32,33)21-11-12-22(25)23(13-21)28(30)31)16-24(29)26(14-19-7-5-4-6-8-19)15-20-10-9-18(3)34-20/h4-13,17H,14-16H2,1-3H3.
What are the key properties of N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 520.01 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 4218159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).