N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C28H31N3O3S2 — CID 3645959

IUPACN-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC(C)C)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H31N3O3S2/c1-21(2)17-31(36(33,34)26-13-7-11-24-12-8-15-29-28(24)26)20-27(32)30(18-23-9-5-4-6-10-23)19-25-22(3)14-16-35-25/h4-16,21H,17-20H2,1-3H3
InChIKeyHDWHKOHZZUOLFO-UHFFFAOYSA-N
MW521.71 g/mol
LogP5.48
Rot. Bonds10

About N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3645959) has the molecular formula C28H31N3O3S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID3645959
Molecular FormulaC28H31N3O3S2
Molecular Weight521.71 g/mol
Exact Mass521.18
IUPAC NameN-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC(C)C)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H31N3O3S2/c1-21(2)17-31(36(33,34)26-13-7-11-24-12-8-15-29-28(24)26)20-27(32)30(18-23-9-5-4-6-10-23)19-25-22(3)14-16-35-25/h4-16,21H,17-20H2,1-3H3
InChIKeyHDWHKOHZZUOLFO-UHFFFAOYSA-N
XLogP5.48
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3437508
N-benzyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4258058
N-(furan-2-ylmethyl)-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-(2-phenylethyl)acetamide
CID 3953201
N-benzyl-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4044775
N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4670444
N-benzyl-2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4998790
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-(2-methylpropyl)benzamide
CID 4106870
N-benzyl-N-ethylquinoline-8-sulfonamide
CID 5053863
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3627768
N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 5061131
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]naphthalene-1-carboxamide
CID 93111336
N-benzyl-2-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3509212

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3645959) is N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC(C)C)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is HDWHKOHZZUOLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S2/c1-21(2)17-31(36(33,34)26-13-7-11-24-12-8-15-29-28(24)26)20-27(32)30(18-23-9-5-4-6-10-23)19-25-22(3)14-16-35-25/h4-16,21H,17-20H2,1-3H3.
What are the key properties of N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 521.71 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3645959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).