N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

C23H29N3O4S — CID 55956827

IUPACN-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3cccc(S(=O)(=O)NCC4CC4)c3)CC2)cc1
InChIInChI=1S/C23H29N3O4S/c1-30-21-10-8-20(9-11-21)25-12-3-13-26(15-14-25)23(27)19-4-2-5-22(16-19)31(28,29)24-17-18-6-7-18/h2,4-5,8-11,16,18,24H,3,6-7,12-15,17H2,1H3
InChIKeyGPWCDYGWKOJTSA-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.74
Rot. Bonds7

About N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 55956827) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID55956827
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3cccc(S(=O)(=O)NCC4CC4)c3)CC2)cc1
InChIInChI=1S/C23H29N3O4S/c1-30-21-10-8-20(9-11-21)25-12-3-13-26(15-14-25)23(27)19-4-2-5-22(16-19)31(28,29)24-17-18-6-7-18/h2,4-5,8-11,16,18,24H,3,6-7,12-15,17H2,1H3
InChIKeyGPWCDYGWKOJTSA-UHFFFAOYSA-N
XLogP2.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.74
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

N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55566298
N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55919176
N-(cyclopropylmethyl)-3-(3-ethylpiperidine-1-carbonyl)benzenesulfonamide
CID 55655065
N-(cyclopropylmethyl)-3-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119563230
3-(4-aminopiperidine-1-carbonyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 119376148
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2664335
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55956568
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956569
3-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 55987572
N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide
CID 55597646
3-(azetidine-1-carbonyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 99936530
N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55955544

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 55956827) is N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is COc1ccc(N2CCCN(C(=O)c3cccc(S(=O)(=O)NCC4CC4)c3)CC2)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is GPWCDYGWKOJTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-30-21-10-8-20(9-11-21)25-12-3-13-26(15-14-25)23(27)19-4-2-5-22(16-19)31(28,29)24-17-18-6-7-18/h2,4-5,8-11,16,18,24H,3,6-7,12-15,17H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 443.57 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55956827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).