N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide

C16H22ClN3O3S2 — CID 2946302

IUPACN-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C16H22ClN3O3S2/c1-11(2)9-15(21)19-16(24)18-14-10-12(5-6-13(14)17)25(22,23)20-7-3-4-8-20/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,18,19,21,24)
InChIKeyFNEZAECOTGBKON-UHFFFAOYSA-N
MW403.96 g/mol
LogP2.98
Rot. Bonds5

About N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide

N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 2946302) has the molecular formula C16H22ClN3O3S2 and a molecular weight of 403.96 g/mol. Its IUPAC name is N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide
PubChem CID2946302
Molecular FormulaC16H22ClN3O3S2
Molecular Weight403.96 g/mol
Exact Mass403.08
IUPAC NameN-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C16H22ClN3O3S2/c1-11(2)9-15(21)19-16(24)18-14-10-12(5-6-13(14)17)25(22,23)20-7-3-4-8-20/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,18,19,21,24)
InChIKeyFNEZAECOTGBKON-UHFFFAOYSA-N
XLogP2.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4056583
3-methyl-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)butanamide
CID 52891957
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
CID 17409340
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbutanamide
CID 26265845
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618275
3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55482618
2-[bis(2-methoxyethyl)amino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43031214
[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 25401892
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopentylsulfanylacetamide
CID 7395638

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide (CID 2946302) is N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is FNEZAECOTGBKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3S2/c1-11(2)9-15(21)19-16(24)18-14-10-12(5-6-13(14)17)25(22,23)20-7-3-4-8-20/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,18,19,21,24).
What are the key properties of N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide?
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 403.96 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 2946302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).