N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide

C22H29N3O4S — CID 55955544

IUPACN-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)c1
InChIInChI=1S/C22H29N3O4S/c1-4-23-30(27,28)20-11-6-17(2)21(16-20)22(26)25-13-5-12-24(14-15-25)18-7-9-19(29-3)10-8-18/h6-11,16,23H,4-5,12-15H2,1-3H3
InChIKeyLWYCASVTEHBELP-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.65
Rot. Bonds6

About N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide

N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide (PubChem CID 55955544) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
PubChem CID55955544
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)c1
InChIInChI=1S/C22H29N3O4S/c1-4-23-30(27,28)20-11-6-17(2)21(16-20)22(26)25-13-5-12-24(14-15-25)18-7-9-19(29-3)10-8-18/h6-11,16,23H,4-5,12-15H2,1-3H3
InChIKeyLWYCASVTEHBELP-UHFFFAOYSA-N
XLogP2.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.65
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-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 55956313
N-ethyl-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 27658634
N-ethyl-3-(4-ethylpiperazine-1-carbonyl)-4-methylbenzenesulfonamide
CID 78782911
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956569
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
N-ethyl-4-methyl-3-(piperazine-1-carbonyl)benzenesulfonamide
CID 119400509
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55956568
N-ethyl-4-methyl-3-(4-methylidenepiperidine-1-carbonyl)benzenesulfonamide
CID 52910564
N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956827
4-fluoro-N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55956692
3-(3-ethylpiperidine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55654984
N-(2-methoxyethyl)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 43017406

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide (CID 55955544) is N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)c1.
What is the InChIKey of N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
The InChIKey is LWYCASVTEHBELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-23-30(27,28)20-11-6-17(2)21(16-20)22(26)25-13-5-12-24(14-15-25)18-7-9-19(29-3)10-8-18/h6-11,16,23H,4-5,12-15H2,1-3H3.
What are the key properties of N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 55955544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).