(2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

C19H26N2O4S2 — CID 31716394

IUPAC(2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCOc1ccc(C)cc1CCNC(=O)[C@@H](NS(=O)(=O)c1cccs1)C(C)C
InChIInChI=1S/C19H26N2O4S2/c1-13(2)18(21-27(23,24)17-6-5-11-26-17)19(22)20-10-9-15-12-14(3)7-8-16(15)25-4/h5-8,11-13,18,21H,9-10H2,1-4H3,(H,20,22)/t18-/m0/s1
InChIKeyBMWQOAHSIZAHBT-SFHVURJKSA-N
MW410.56 g/mol
LogP2.73
Rot. Bonds9

About (2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

(2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 31716394) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID31716394
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC Name(2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCOc1ccc(C)cc1CCNC(=O)[C@@H](NS(=O)(=O)c1cccs1)C(C)C
InChIInChI=1S/C19H26N2O4S2/c1-13(2)18(21-27(23,24)17-6-5-11-26-17)19(22)20-10-9-15-12-14(3)7-8-16(15)25-4/h5-8,11-13,18,21H,9-10H2,1-4H3,(H,20,22)/t18-/m0/s1
InChIKeyBMWQOAHSIZAHBT-SFHVURJKSA-N
XLogP2.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
(2R)-3-methyl-N-(3-propan-2-yloxypropyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111125
3-methyl-N-(4-phenylbutyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 24563572
N-[(2-methoxy-5-methylphenyl)methyl]thiophene-2-sulfonamide
CID 35606425
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
(2R)-N-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 30462247
(3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 8547879
(2R)-N-(3-fluoro-4-methylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 40644975
2-fluoro-N-[1-[2-(2-methoxy-5-methylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74617762
3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 43005231
(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 8997725

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 31716394) is (2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is COc1ccc(C)cc1CCNC(=O)[C@@H](NS(=O)(=O)c1cccs1)C(C)C.
What is the InChIKey of (2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is BMWQOAHSIZAHBT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-13(2)18(21-27(23,24)17-6-5-11-26-17)19(22)20-10-9-15-12-14(3)7-8-16(15)25-4/h5-8,11-13,18,21H,9-10H2,1-4H3,(H,20,22)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
(2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 410.56 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 31716394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).