4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide

C26H29N3O6S2 — CID 10098884

IUPAC4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C26H29N3O6S2/c1-26(2,3)20-6-8-21(9-7-20)36(32,33)27-24-11-10-22(37(34,35)29-14-4-5-15-29)18-23(24)25(30)19-12-16-28(31)17-13-19/h6-13,16-18,27H,4-5,14-15H2,1-3H3
InChIKeyPVKHEMVPVVXABS-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.43
Rot. Bonds7

About 4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide

4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide (PubChem CID 10098884) has the molecular formula C26H29N3O6S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide
PubChem CID10098884
Molecular FormulaC26H29N3O6S2
Molecular Weight543.67 g/mol
Exact Mass543.15
IUPAC Name4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C26H29N3O6S2/c1-26(2,3)20-6-8-21(9-7-20)36(32,33)27-24-11-10-22(37(34,35)29-14-4-5-15-29)18-23(24)25(30)19-12-16-28(31)17-13-19/h6-13,16-18,27H,4-5,14-15H2,1-3H3
InChIKeyPVKHEMVPVVXABS-UHFFFAOYSA-N
XLogP3.43
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 20827693
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
N-[4-chloro-2-(2,3,5,6-tetradeuterio-1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide
CID 72946928
5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
CID 24762558
N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide
CID 24831315
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
5-[(4-tert-butylphenyl)sulfonylamino]-2,4-dichlorobenzamide
CID 2856958
N-(2-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4810789
1-(4-tert-butylphenyl)sulfonyl-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 26681397
4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
CID 4968859
4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10096486

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide (CID 10098884) is 4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide?
The InChIKey is PVKHEMVPVVXABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S2/c1-26(2,3)20-6-8-21(9-7-20)36(32,33)27-24-11-10-22(37(34,35)29-14-4-5-15-29)18-23(24)25(30)19-12-16-28(31)17-13-19/h6-13,16-18,27H,4-5,14-15H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide?
4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide has a molecular weight of 543.67 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide is sourced from PubChem (CID 10098884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).