4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide

C22H29N3O4S — CID 10002870

IUPAC4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide
SMILESCCCN1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)CC1
InChIInChI=1S/C22H29N3O4S/c1-3-12-24-13-5-14-25(16-15-24)22(26)18-6-4-7-19(17-18)23-30(27,28)21-10-8-20(29-2)9-11-21/h4,6-11,17,23H,3,5,12-16H2,1-2H3
InChIKeyPBELMMXXRWGGHX-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.05
Rot. Bonds7

About 4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide

4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10002870) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide
PubChem CID10002870
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide
SMILESCCCN1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)CC1
InChIInChI=1S/C22H29N3O4S/c1-3-12-24-13-5-14-25(16-15-24)22(26)18-6-4-7-19(17-18)23-30(27,28)21-10-8-20(29-2)9-11-21/h4,6-11,17,23H,3,5,12-16H2,1-2H3
InChIKeyPBELMMXXRWGGHX-UHFFFAOYSA-N
XLogP3.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Acetyl-4-(4-methoxy-benzenesulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-3-carboxylic acid hydroxyamide
CID 9802180
1-benzoyl-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 9869819
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-phenylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 9959421
N-[1-(4-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indol-7-yl]-benzamide
CID 25168005
Methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 4378076
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 2106114
5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 2431964
4-[(2-methoxyphenyl)sulfamoyl]-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 2519306
4-(azepane-1-carbonyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 4789238
N-[4-[[4-(3-cyanobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide
CID 91800749
1-(5-fluoro-2-methylbenzoyl)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 9827807
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 9892518

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide (CID 10002870) is 4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide is CCCN1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)CC1.
What is the InChIKey of 4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is PBELMMXXRWGGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-3-12-24-13-5-14-25(16-15-24)22(26)18-6-4-7-19(17-18)23-30(27,28)21-10-8-20(29-2)9-11-21/h4,6-11,17,23H,3,5,12-16H2,1-2H3.
What are the key properties of 4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide?
4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10002870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).