N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide

C17H27NO4S2 — CID 7260423

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO4S2/c1-13(2)11-18(16-9-10-23(19,20)12-16)24(21,22)17-7-5-15(6-8-17)14(3)4/h5-8,13-14,16H,9-12H2,1-4H3/t16-/m0/s1
InChIKeyMKTVRCMLKHTKIS-INIZCTEOSA-N
MW373.54 g/mol
LogP2.64
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 7260423) has the molecular formula C17H27NO4S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
PubChem CID7260423
Molecular FormulaC17H27NO4S2
Molecular Weight373.54 g/mol
Exact Mass373.14
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO4S2/c1-13(2)11-18(16-9-10-23(19,20)12-16)24(21,22)17-7-5-15(6-8-17)14(3)4/h5-8,13-14,16H,9-12H2,1-4H3/t16-/m0/s1
InChIKeyMKTVRCMLKHTKIS-INIZCTEOSA-N
XLogP2.64
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
CID 18287287
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide
CID 18229386
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6600832
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 24511568
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)thiophene-2-sulfonamide
CID 25481244
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42999407
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide
CID 39978103
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43047631
4-amino-N-cyclopropyl-N-(2-methylpropyl)benzenesulfonamide
CID 61110862
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 24818384

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide (CID 7260423) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide is CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is MKTVRCMLKHTKIS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27NO4S2/c1-13(2)11-18(16-9-10-23(19,20)12-16)24(21,22)17-7-5-15(6-8-17)14(3)4/h5-8,13-14,16H,9-12H2,1-4H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 373.54 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 7260423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).