4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

C22H25N3O4S — CID 55956568

IUPAC4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-3-13-23-30(27,28)21-11-5-18(6-12-21)22(26)25-15-4-14-24(16-17-25)19-7-9-20(29-2)10-8-19/h1,5-12,23H,4,13-17H2,2H3
InChIKeyBTFGNIPYANAWGD-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.96
Rot. Bonds6

About 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 55956568) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID55956568
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-3-13-23-30(27,28)21-11-5-18(6-12-21)22(26)25-15-4-14-24(16-17-25)19-7-9-20(29-2)10-8-19/h1,5-12,23H,4,13-17H2,2H3
InChIKeyBTFGNIPYANAWGD-UHFFFAOYSA-N
XLogP1.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956569
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46678541
4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 17466659
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 9158819
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 3226941
N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956827
N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55955544
4-fluoro-N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55956692
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55918017
N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55586386

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (CID 55956568) is 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is BTFGNIPYANAWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-13-23-30(27,28)21-11-5-18(6-12-21)22(26)25-15-4-14-24(16-17-25)19-7-9-20(29-2)10-8-19/h1,5-12,23H,4,13-17H2,2H3.
What are the key properties of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 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-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 55956568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).