N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide

C22H30N2O4S2 — CID 19684570

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C22H30N2O4S2/c1-3-18(2)19-8-12-21(13-9-19)29(25,26)23-20-10-14-22(15-11-20)30(27,28)24-16-6-4-5-7-17-24/h8-15,18,23H,3-7,16-17H2,1-2H3
InChIKeyLNFKIXVMKYULEJ-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.57
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide (PubChem CID 19684570) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
PubChem CID19684570
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C22H30N2O4S2/c1-3-18(2)19-8-12-21(13-9-19)29(25,26)23-20-10-14-22(15-11-20)30(27,28)24-16-6-4-5-7-17-24/h8-15,18,23H,3-7,16-17H2,1-2H3
InChIKeyLNFKIXVMKYULEJ-UHFFFAOYSA-N
XLogP4.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
N-[4-[(2R)-butan-2-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
CID 7935734
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462
4-butan-2-yl-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17388091
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
4-[(2S)-butan-2-yl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 2524649
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide (CID 19684570) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide?
The InChIKey is LNFKIXVMKYULEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-3-18(2)19-8-12-21(13-9-19)29(25,26)23-20-10-14-22(15-11-20)30(27,28)24-16-6-4-5-7-17-24/h8-15,18,23H,3-7,16-17H2,1-2H3.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide has a molecular weight of 450.63 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide is sourced from PubChem (CID 19684570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).