N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide

C19H26N2O3S2 — CID 9158948

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C19H26N2O3S2/c1-14(2)12-18(22)20-13-17(26(23,24)19-6-5-11-25-19)15-7-9-16(10-8-15)21(3)4/h5-11,14,17H,12-13H2,1-4H3,(H,20,22)/t17-/m0/s1
InChIKeyGUPWUJNMNYDTIR-KRWDZBQOSA-N
MW394.56 g/mol
LogP3.49
Rot. Bonds8

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide (PubChem CID 9158948) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide
PubChem CID9158948
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C19H26N2O3S2/c1-14(2)12-18(22)20-13-17(26(23,24)19-6-5-11-25-19)15-7-9-16(10-8-15)21(3)4/h5-11,14,17H,12-13H2,1-4H3,(H,20,22)/t17-/m0/s1
InChIKeyGUPWUJNMNYDTIR-KRWDZBQOSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-N-methyloxamide
CID 9159087
2-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9183001
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9181107
N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]butanamide
CID 9182900
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide
CID 9181738
N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649043
N-[(2R)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide
CID 7268431
2-phenoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9180474
N'-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N-propyloxamide
CID 9181718
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 44649417
N-[(2R)-2-(4-chlorophenyl)-2-thiophen-2-ylsulfonylethyl]thiophene-2-carboxamide
CID 9184130
N-(2-methylpropyl)-N'-[(2S)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9152743

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide (CID 9158948) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide is CC(C)CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide?
The InChIKey is GUPWUJNMNYDTIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-14(2)12-18(22)20-13-17(26(23,24)19-6-5-11-25-19)15-7-9-16(10-8-15)21(3)4/h5-11,14,17H,12-13H2,1-4H3,(H,20,22)/t17-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide has a molecular weight of 394.56 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-thiophen-2-ylsulfonylethyl]-3-methylbutanamide is sourced from PubChem (CID 9158948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).