N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide

C22H29N3O5S2 — CID 25358932

IUPACN-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H29N3O5S2/c26-31(27,23-19-5-7-20(8-6-19)24-13-3-1-2-4-14-24)21-9-11-22(12-10-21)32(28,29)25-15-17-30-18-16-25/h5-12,23H,1-4,13-18H2
InChIKeyMLOMOAILNTZBCR-UHFFFAOYSA-N
MW479.62 g/mol
LogP2.89
Rot. Bonds6

About N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide

N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide (PubChem CID 25358932) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
PubChem CID25358932
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC NameN-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H29N3O5S2/c26-31(27,23-19-5-7-20(8-6-19)24-13-3-1-2-4-14-24)21-9-11-22(12-10-21)32(28,29)25-15-17-30-18-16-25/h5-12,23H,1-4,13-18H2
InChIKeyMLOMOAILNTZBCR-UHFFFAOYSA-N
XLogP2.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-piperidin-1-ylphenyl)morpholine-4-sulfonamide
CID 110706046
N-[4-[(4-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]acetamide
CID 1108171
4-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzenesulfonamide
CID 3508166
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
4-cyano-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3856559
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
3-bromo-4-methoxy-N-(4-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 1349058
3,5-dichloro-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 3856880
N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 112985765
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide (CID 25358932) is N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide is O=S(=O)(Nc1ccc(N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The InChIKey is MLOMOAILNTZBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c26-31(27,23-19-5-7-20(8-6-19)24-13-3-1-2-4-14-24)21-9-11-22(12-10-21)32(28,29)25-15-17-30-18-16-25/h5-12,23H,1-4,13-18H2.
What are the key properties of N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide?
N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide has a molecular weight of 479.62 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 25358932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).