(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide

C17H27NO3S2 — CID 52510301

IUPAC(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide
SMILESCC[C@H](C)Sc1ccc(NC(=O)[C@@H](C)S(=O)(=O)C(C)C)c(C)c1
InChIInChI=1S/C17H27NO3S2/c1-7-13(5)22-15-8-9-16(12(4)10-15)18-17(19)14(6)23(20,21)11(2)3/h8-11,13-14H,7H2,1-6H3,(H,18,19)/t13-,14+/m0/s1
InChIKeyNUDUXOQTGULKGT-UONOGXRCSA-N
MW357.54 g/mol
LogP4.04
Rot. Bonds7

About (2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide

(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide (PubChem CID 52510301) has the molecular formula C17H27NO3S2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide
PubChem CID52510301
Molecular FormulaC17H27NO3S2
Molecular Weight357.54 g/mol
Exact Mass357.14
IUPAC Name(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide
SMILESCC[C@H](C)Sc1ccc(NC(=O)[C@@H](C)S(=O)(=O)C(C)C)c(C)c1
InChIInChI=1S/C17H27NO3S2/c1-7-13(5)22-15-8-9-16(12(4)10-15)18-17(19)14(6)23(20,21)11(2)3/h8-11,13-14H,7H2,1-6H3,(H,18,19)/t13-,14+/m0/s1
InChIKeyNUDUXOQTGULKGT-UONOGXRCSA-N
XLogP4.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)butanamide;hydrochloride
CID 119758951
2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975677
N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-4-carboxamide
CID 119309241
1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 97095767
3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride
CID 119758947
4-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)-3-methoxybutanamide;hydrochloride
CID 120590794
N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 94816368
N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-(tetrazol-1-yl)acetamide
CID 94801495
3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424002
N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119309248
N-(4-butan-2-ylsulfanyl-2-methylphenyl)morpholine-2-carboxamide
CID 119758954
4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
CID 51684097

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide?
The IUPAC name of (2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide (CID 52510301) is (2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide.
What is the SMILES notation for (2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide?
The canonical SMILES for (2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide is CC[C@H](C)Sc1ccc(NC(=O)[C@@H](C)S(=O)(=O)C(C)C)c(C)c1.
What is the InChIKey of (2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide?
The InChIKey is NUDUXOQTGULKGT-UONOGXRCSA-N. The full InChI is InChI=1S/C17H27NO3S2/c1-7-13(5)22-15-8-9-16(12(4)10-15)18-17(19)14(6)23(20,21)11(2)3/h8-11,13-14H,7H2,1-6H3,(H,18,19)/t13-,14+/m0/s1.
What are the key properties of (2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide?
(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide has a molecular weight of 357.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide is sourced from PubChem (CID 52510301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).