N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C17H26N4O5S — CID 99971223

IUPACN-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCN1CCC(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H26N4O5S/c1-19-10-7-14(8-11-19)6-9-18-17(22)13-20(27(2,25)26)15-4-3-5-16(12-15)21(23)24/h3-5,12,14H,6-11,13H2,1-2H3,(H,18,22)
InChIKeyVRSHKCDYTLHUGX-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.21
Rot. Bonds8

About N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 99971223) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID99971223
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCN1CCC(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H26N4O5S/c1-19-10-7-14(8-11-19)6-9-18-17(22)13-20(27(2,25)26)15-4-3-5-16(12-15)21(23)24/h3-5,12,14H,6-11,13H2,1-2H3,(H,18,22)
InChIKeyVRSHKCDYTLHUGX-UHFFFAOYSA-N
XLogP1.21
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.21
H-Bond Donors ≤ 51
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

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 99971406
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 99971213
N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230420
2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100598699
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1303570
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230411
N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1310886
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
CID 114516123
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132660781
N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126031778

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 99971223) is N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is CN1CCC(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is VRSHKCDYTLHUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-19-10-7-14(8-11-19)6-9-18-17(22)13-20(27(2,25)26)15-4-3-5-16(12-15)21(23)24/h3-5,12,14H,6-11,13H2,1-2H3,(H,18,22).
What are the key properties of N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 398.49 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 99971223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).