N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

C20H29N3O3S2 — CID 15988648

IUPACN-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCCN(CC)c1ccc(NC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)c(C)c1
InChIInChI=1S/C20H29N3O3S2/c1-6-23(7-2)16-10-11-17(15(5)13-16)21-20(24)19(14(3)4)22-28(25,26)18-9-8-12-27-18/h8-14,19,22H,6-7H2,1-5H3,(H,21,24)
InChIKeyUHQYZDNAZCKRGM-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.84
Rot. Bonds9

About N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 15988648) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID15988648
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCCN(CC)c1ccc(NC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)c(C)c1
InChIInChI=1S/C20H29N3O3S2/c1-6-23(7-2)16-10-11-17(15(5)13-16)21-20(24)19(14(3)4)22-28(25,26)18-9-8-12-27-18/h8-14,19,22H,6-7H2,1-5H3,(H,21,24)
InChIKeyUHQYZDNAZCKRGM-UHFFFAOYSA-N
XLogP3.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 15988648) is N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is CCN(CC)c1ccc(NC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is UHQYZDNAZCKRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-6-23(7-2)16-10-11-17(15(5)13-16)21-20(24)19(14(3)4)22-28(25,26)18-9-8-12-27-18/h8-14,19,22H,6-7H2,1-5H3,(H,21,24).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 423.60 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 15988648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).