4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide

C20H31NO3S3 — CID 11669150

IUPAC4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide
SMILESCCC(=O)CC1(C[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)SCCS1
InChIInChI=1S/C20H31NO3S3/c1-5-18(22)14-20(25-10-11-26-20)13-17(12-15(2)3)21-27(23,24)19-8-6-16(4)7-9-19/h6-9,15,17,21H,5,10-14H2,1-4H3/t17-/m0/s1
InChIKeyGMWVQFBRYSLRHX-KRWDZBQOSA-N
MW429.67 g/mol
LogP4.62
Rot. Bonds10

About 4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide

4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide (PubChem CID 11669150) has the molecular formula C20H31NO3S3 and a molecular weight of 429.67 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide
PubChem CID11669150
Molecular FormulaC20H31NO3S3
Molecular Weight429.67 g/mol
Exact Mass429.15
IUPAC Name4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide
SMILESCCC(=O)CC1(C[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)SCCS1
InChIInChI=1S/C20H31NO3S3/c1-5-18(22)14-20(25-10-11-26-20)13-17(12-15(2)3)21-27(23,24)19-8-6-16(4)7-9-19/h6-9,15,17,21H,5,10-14H2,1-4H3/t17-/m0/s1
InChIKeyGMWVQFBRYSLRHX-KRWDZBQOSA-N
XLogP4.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.67
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide
CID 11566206
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 10714413
N-(2,6-dimethylhept-1-en-4-yl)-4-methylbenzenesulfonamide
CID 57149498
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid
CID 53389398
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid
CID 139490787
4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide
CID 10809381
(2R)-2-[(4-methylphenyl)sulfonylamino]-N,N'-dipropylpentanediamide
CID 7126519

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide (CID 11669150) is 4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide is CCC(=O)CC1(C[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)SCCS1.
What is the InChIKey of 4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide?
The InChIKey is GMWVQFBRYSLRHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31NO3S3/c1-5-18(22)14-20(25-10-11-26-20)13-17(12-15(2)3)21-27(23,24)19-8-6-16(4)7-9-19/h6-9,15,17,21H,5,10-14H2,1-4H3/t17-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide?
4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide has a molecular weight of 429.67 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-4-methyl-1-[2-(2-oxobutyl)-1,3-dithiolan-2-yl]pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 11669150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).