N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide

C22H30N2O4S2 — CID 19684568

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C22H30N2O4S2/c1-22(2,3)18-8-12-20(13-9-18)29(25,26)23-19-10-14-21(15-11-19)30(27,28)24-16-6-4-5-7-17-24/h8-15,23H,4-7,16-17H2,1-3H3
InChIKeyWJUOCPCJCCJADR-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.35
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide (PubChem CID 19684568) 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-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
PubChem CID19684568
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C22H30N2O4S2/c1-22(2,3)18-8-12-20(13-9-18)29(25,26)23-19-10-14-21(15-11-19)30(27,28)24-16-6-4-5-7-17-24/h8-15,23H,4-7,16-17H2,1-3H3
InChIKeyWJUOCPCJCCJADR-UHFFFAOYSA-N
XLogP4.35
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
4-(azepan-1-ylsulfonyl)-N-methylaniline
CID 43154646
4-(azocan-1-ylsulfonyl)-N-methylaniline
CID 43332108
1,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-sulfonamide
CID 22203361
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 19684585

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide (CID 19684568) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is WJUOCPCJCCJADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-22(2,3)18-8-12-20(13-9-18)29(25,26)23-19-10-14-21(15-11-19)30(27,28)24-16-6-4-5-7-17-24/h8-15,23H,4-7,16-17H2,1-3H3.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 450.63 g/mol, XLogP of 4.35, 5 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-tert-butylbenzenesulfonamide is sourced from PubChem (CID 19684568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).