4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

C26H29N3O4S — CID 55918017

IUPAC4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H29N3O4S/c1-27(22-7-4-3-5-8-22)34(31,32)25-15-9-21(10-16-25)26(30)29-18-6-17-28(19-20-29)23-11-13-24(33-2)14-12-23/h3-5,7-16H,6,17-20H2,1-2H3
InChIKeyTZLMTYNVCRJMAZ-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.87
Rot. Bonds6

About 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 55918017) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID55918017
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H29N3O4S/c1-27(22-7-4-3-5-8-22)34(31,32)25-15-9-21(10-16-25)26(30)29-18-6-17-28(19-20-29)23-11-13-24(33-2)14-12-23/h3-5,7-16H,6,17-20H2,1-2H3
InChIKeyTZLMTYNVCRJMAZ-UHFFFAOYSA-N
XLogP3.87
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.87
H-Bond Donors ≤ 50
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

N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 126410630
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 41115150
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55919176
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 55917751
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956569
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55956568

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (CID 55918017) is 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is COc1ccc(N2CCCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is TZLMTYNVCRJMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-27(22-7-4-3-5-8-22)34(31,32)25-15-9-21(10-16-25)26(30)29-18-6-17-28(19-20-29)23-11-13-24(33-2)14-12-23/h3-5,7-16H,6,17-20H2,1-2H3.
What are the key properties of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 479.60 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 55918017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).