3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide

C28H33N3O5S — CID 10007006

IUPAC3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCN(CCc4ccccc4)CC3)c2)cc1OC
InChIInChI=1S/C28H33N3O5S/c1-35-26-13-12-25(21-27(26)36-2)37(33,34)29-24-11-6-10-23(20-24)28(32)31-16-7-15-30(18-19-31)17-14-22-8-4-3-5-9-22/h3-6,8-13,20-21,29H,7,14-19H2,1-2H3
InChIKeyFNSFAICTLGXHKX-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.90
Rot. Bonds9

About 3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide

3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 10007006) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID10007006
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCN(CCc4ccccc4)CC3)c2)cc1OC
InChIInChI=1S/C28H33N3O5S/c1-35-26-13-12-25(21-27(26)36-2)37(33,34)29-24-11-6-10-23(20-24)28(32)31-16-7-15-30(18-19-31)17-14-22-8-4-3-5-9-22/h3-6,8-13,20-21,29H,7,14-19H2,1-2H3
InChIKeyFNSFAICTLGXHKX-UHFFFAOYSA-N
XLogP3.90
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzoyl-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 9869819
4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 4789238
2-(4-Methoxy-benzenesulfonylamino)-N-((S)-1-phenyl-propyl)-benzamide
CID 44327937
2-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-N-propyl-benzamide
CID 647880
3-methoxy-N-(4-(4-phenylpiperazine-1-carbonyl)benzyl)benzenesulfonamide
CID 984423
N-[3-(1-azepanylcarbonyl)phenyl]-3-methoxybenzenesulfonamide
CID 984910
3-methoxy-N-[3-(4-morpholinylcarbonyl)phenyl]benzenesulfonamide
CID 984918
N-(3-acetylphenyl)-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide
CID 1209910
N-(3-acetylphenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1317599
4-(4-benzylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 2098693
2-{[(3,4-dimethoxyphenyl)sulfonyl]amino}-N-propylbenzamide
CID 2206159
3,4-Dimethoxy-N-methyl-N-[4-(pyrrolidine-1-carbonyl)-phenyl]-benzenesulfonamide
CID 2217849

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide (CID 10007006) is 3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCN(CCc4ccccc4)CC3)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is FNSFAICTLGXHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-35-26-13-12-25(21-27(26)36-2)37(33,34)29-24-11-6-10-23(20-24)28(32)31-16-7-15-30(18-19-31)17-14-22-8-4-3-5-9-22/h3-6,8-13,20-21,29H,7,14-19H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-[4-(2-phenylethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10007006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).