1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea

C19H26N2O3S2 — CID 9167607

IUPAC1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea
SMILESCCCNC(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H26N2O3S2/c1-4-11-20-19(22)21-13-18(17-6-5-12-25-17)26(23,24)16-9-7-15(8-10-16)14(2)3/h5-10,12,14,18H,4,11,13H2,1-3H3,(H2,20,21,22)/t18-/m0/s1
InChIKeyODTZTVHIFRNURJ-SFHVURJKSA-N
MW394.56 g/mol
LogP4.10
Rot. Bonds8

About 1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea

1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea (PubChem CID 9167607) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea.

Molecular Properties

Compound Name1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea
PubChem CID9167607
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea
SMILESCCCNC(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H26N2O3S2/c1-4-11-20-19(22)21-13-18(17-6-5-12-25-17)26(23,24)16-9-7-15(8-10-16)14(2)3/h5-10,12,14,18H,4,11,13H2,1-3H3,(H2,20,21,22)/t18-/m0/s1
InChIKeyODTZTVHIFRNURJ-SFHVURJKSA-N
XLogP4.10
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]acetamide
CID 9167306
N-ethyl-N'-[(2R)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 9167673
N-methyl-N'-[(2R)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 9167656
1-[(2R)-2-(furan-2-yl)-2-(4-propan-2-ylphenyl)sulfonylethyl]-3-propylurea
CID 9161691
1-[(2R)-2-(2,5-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea
CID 9168430
N-propyl-N'-(2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl)oxamide
CID 22584108
N'-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(3-methylbutyl)oxamide
CID 27532307
1-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-propylurea
CID 9183165
N-[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N'-propan-2-yloxamide
CID 22584057
N-(3-methylbutyl)-N'-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 22583997
N-[(2R)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide
CID 7268431
N'-[(2R)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]-N-(3-methylbutyl)oxamide
CID 7268429

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea?
The IUPAC name of 1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea (CID 9167607) is 1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea.
What is the SMILES notation for 1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea?
The canonical SMILES for 1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea is CCCNC(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea?
The InChIKey is ODTZTVHIFRNURJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-4-11-20-19(22)21-13-18(17-6-5-12-25-17)26(23,24)16-9-7-15(8-10-16)14(2)3/h5-10,12,14,18H,4,11,13H2,1-3H3,(H2,20,21,22)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea?
1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea has a molecular weight of 394.56 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-propylurea is sourced from PubChem (CID 9167607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).