N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide

C20H24N2O4S — CID 112984261

IUPACN-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N3CCC4(CC3)OCCO4)cc2)c1
InChIInChI=1S/C20H24N2O4S/c1-16-3-2-4-19(15-16)27(23,24)21-17-5-7-18(8-6-17)22-11-9-20(10-12-22)25-13-14-26-20/h2-8,15,21H,9-14H2,1H3
InChIKeyBKIHFNYZMRAZHS-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.14
Rot. Bonds4

About N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide

N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide (PubChem CID 112984261) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide
PubChem CID112984261
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N3CCC4(CC3)OCCO4)cc2)c1
InChIInChI=1S/C20H24N2O4S/c1-16-3-2-4-19(15-16)27(23,24)21-17-5-7-18(8-6-17)22-11-9-20(10-12-22)25-13-14-26-20/h2-8,15,21H,9-14H2,1H3
InChIKeyBKIHFNYZMRAZHS-UHFFFAOYSA-N
XLogP3.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
3-methyl-N-[4-(4-propylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 112502665
3-methyl-N-(3-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362158
N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168513402
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
3-methyl-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzenesulfonamide
CID 112981487
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 46291588
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110639725
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
3-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112986000
N-(4-imidazol-1-ylphenyl)-3-methylbenzenesulfonamide
CID 3768573
3-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 91650297

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide (CID 112984261) is N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(N3CCC4(CC3)OCCO4)cc2)c1.
What is the InChIKey of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide?
The InChIKey is BKIHFNYZMRAZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-16-3-2-4-19(15-16)27(23,24)21-17-5-7-18(8-6-17)22-11-9-20(10-12-22)25-13-14-26-20/h2-8,15,21H,9-14H2,1H3.
What are the key properties of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide?
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 112984261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).