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

C21H28N2O4S2 — CID 19684566

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-17(2)18-7-11-20(12-8-18)28(24,25)22-19-9-13-21(14-10-19)29(26,27)23-15-5-3-4-6-16-23/h7-14,17,22H,3-6,15-16H2,1-2H3
InChIKeyLMPYFLFQTOXYBF-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.18
Rot. Bonds6

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 19684566) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID19684566
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-17(2)18-7-11-20(12-8-18)28(24,25)22-19-9-13-21(14-10-19)29(26,27)23-15-5-3-4-6-16-23/h7-14,17,22H,3-6,15-16H2,1-2H3
InChIKeyLMPYFLFQTOXYBF-UHFFFAOYSA-N
XLogP4.18
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-(4-propan-2-ylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059185
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
N-[4-chloro-3-(piperidin-1-ylamino)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 67303784
4-(azepan-1-ylsulfonyl)-N-methylaniline
CID 43154646
4-(azocan-1-ylsulfonyl)-N-methylaniline
CID 43332108
4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 7574220

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide (CID 19684566) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is LMPYFLFQTOXYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-17(2)18-7-11-20(12-8-18)28(24,25)22-19-9-13-21(14-10-19)29(26,27)23-15-5-3-4-6-16-23/h7-14,17,22H,3-6,15-16H2,1-2H3.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 4.18, 6 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-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 19684566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).