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

C24H27N3O5S2 — CID 5061131

IUPACN-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N3O5S2/c1-18(2)26(34(31,32)22-11-9-21(10-12-22)27(29)30)17-24(28)25(15-20-7-5-4-6-8-20)16-23-19(3)13-14-33-23/h4-14,18H,15-17H2,1-3H3
InChIKeyRYNOVQNKKVYZLN-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.59
Rot. Bonds10

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

N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide (PubChem CID 5061131) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
PubChem CID5061131
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC NameN-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N3O5S2/c1-18(2)26(34(31,32)22-11-9-21(10-12-22)27(29)30)17-24(28)25(15-20-7-5-4-6-8-20)16-23-19(3)13-14-33-23/h4-14,18H,15-17H2,1-3H3
InChIKeyRYNOVQNKKVYZLN-UHFFFAOYSA-N
XLogP4.59
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.59
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-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3509212
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3437508
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3627768
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 42665024
N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3972093
N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4218159
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5064445
N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4670444
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 1028726
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 4184123
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide
CID 3649573
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5233204

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide?
The IUPAC name of N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide (CID 5061131) is N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide.
What is the SMILES notation for N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide?
The canonical SMILES for N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide?
The InChIKey is RYNOVQNKKVYZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-18(2)26(34(31,32)22-11-9-21(10-12-22)27(29)30)17-24(28)25(15-20-7-5-4-6-8-20)16-23-19(3)13-14-33-23/h4-14,18H,15-17H2,1-3H3.
What are the key properties of N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide?
N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide has a molecular weight of 501.63 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 5061131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).