N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C25H36N2O4S2 — CID 1432416

IUPACN-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCC[C@@H](C)N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H36N2O4S2/c1-6-20(2)27(19-21-9-11-22(12-10-21)25(3,4)5)33(30,31)24-15-13-23(14-16-24)32(28,29)26-17-7-8-18-26/h9-16,20H,6-8,17-19H2,1-5H3/t20-/m1/s1
InChIKeyULZSAUMJZIWQES-HXUWFJFHSA-N
MW492.71 g/mol
LogP4.76
Rot. Bonds8

About N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 1432416) has the molecular formula C25H36N2O4S2 and a molecular weight of 492.71 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID1432416
Molecular FormulaC25H36N2O4S2
Molecular Weight492.71 g/mol
Exact Mass492.21
IUPAC NameN-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCC[C@@H](C)N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H36N2O4S2/c1-6-20(2)27(19-21-9-11-22(12-10-21)25(3,4)5)33(30,31)24-15-13-23(14-16-24)32(28,29)26-17-7-8-18-26/h9-16,20H,6-8,17-19H2,1-5H3/t20-/m1/s1
InChIKeyULZSAUMJZIWQES-HXUWFJFHSA-N
XLogP4.76
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[(4-tert-butylphenyl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 3192393
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952
(2R)-2-(N-methyl-4-pyrrolidin-1-ylsulfonylanilino)propan-1-ol
CID 154781272
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide
CID 42704638
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
N,N-dimethyl-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 859979
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357144

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 1432416) is N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is CC[C@@H](C)N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is ULZSAUMJZIWQES-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H36N2O4S2/c1-6-20(2)27(19-21-9-11-22(12-10-21)25(3,4)5)33(30,31)24-15-13-23(14-16-24)32(28,29)26-17-7-8-18-26/h9-16,20H,6-8,17-19H2,1-5H3/t20-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 492.71 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 1432416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).