N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

C25H26FN3O4S — CID 55956951

IUPACN-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)CC2)cc1
InChIInChI=1S/C25H26FN3O4S/c1-33-23-11-9-22(10-12-23)28-15-2-16-29(18-17-28)25(30)19-3-13-24(14-4-19)34(31,32)27-21-7-5-20(26)6-8-21/h3-14,27H,2,15-18H2,1H3
InChIKeyBCHIZVNNDHFYFQ-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.99
Rot. Bonds6

About N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 55956951) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID55956951
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC NameN-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)CC2)cc1
InChIInChI=1S/C25H26FN3O4S/c1-33-23-11-9-22(10-12-23)28-15-2-16-29(18-17-28)25(30)19-3-13-24(14-4-19)34(31,32)27-21-7-5-20(26)6-8-21/h3-14,27H,2,15-18H2,1H3
InChIKeyBCHIZVNNDHFYFQ-UHFFFAOYSA-N
XLogP3.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 3000004
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 2441786
4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 109059218
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918263
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55956568
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956569
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
4-fluoro-N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55956692
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 3226941
4-(4-aminopiperidine-1-carbonyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 119374457
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 55956951) is N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is COc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)CC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is BCHIZVNNDHFYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-33-23-11-9-22(10-12-23)28-15-2-16-29(18-17-28)25(30)19-3-13-24(14-4-19)34(31,32)27-21-7-5-20(26)6-8-21/h3-14,27H,2,15-18H2,1H3.
What are the key properties of N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 483.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55956951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).