N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

C17H26N2O3S2 — CID 100568152

IUPACN-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N[C@@H](C)C(C)C)cc1C(=O)N1CCCC1
InChIInChI=1S/C17H26N2O3S2/c1-12(2)13(3)18-24(21,22)14-7-8-16(23-4)15(11-14)17(20)19-9-5-6-10-19/h7-8,11-13,18H,5-6,9-10H2,1-4H3/t13-/m0/s1
InChIKeyDFBHTVYEMWIOGF-ZDUSSCGKSA-N
MW370.54 g/mol
LogP2.97
Rot. Bonds6

About N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 100568152) has the molecular formula C17H26N2O3S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID100568152
Molecular FormulaC17H26N2O3S2
Molecular Weight370.54 g/mol
Exact Mass370.14
IUPAC NameN-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N[C@@H](C)C(C)C)cc1C(=O)N1CCCC1
InChIInChI=1S/C17H26N2O3S2/c1-12(2)13(3)18-24(21,22)14-7-8-16(23-4)15(11-14)17(20)19-9-5-6-10-19/h7-8,11-13,18H,5-6,9-10H2,1-4H3/t13-/m0/s1
InChIKeyDFBHTVYEMWIOGF-ZDUSSCGKSA-N
XLogP2.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylbutan-2-yl)-4-methylsulfanyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 133249991
3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220125
N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133160792
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133230388
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767874
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 50947671
4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 133165611
N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133229560
3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220124
4-methoxy-N-[(2R)-3-methylbutan-2-yl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 100566892
2-methyl-N-[5-(3-methylbutan-2-ylsulfamoyl)-2-methylsulfanylphenyl]propanamide
CID 133250230
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100591850

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (CID 100568152) is N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is CSc1ccc(S(=O)(=O)N[C@@H](C)C(C)C)cc1C(=O)N1CCCC1.
What is the InChIKey of N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is DFBHTVYEMWIOGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N2O3S2/c1-12(2)13(3)18-24(21,22)14-7-8-16(23-4)15(11-14)17(20)19-9-5-6-10-19/h7-8,11-13,18H,5-6,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 370.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 100568152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).