N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide

C25H34N4O4S — CID 55631894

IUPACN,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1
InChIInChI=1S/C25H34N4O4S/c1-4-28(5-2)24(30)20-27-15-10-16-29(18-17-27)25(31)21-11-9-14-23(19-21)34(32,33)26(3)22-12-7-6-8-13-22/h6-9,11-14,19H,4-5,10,15-18,20H2,1-3H3
InChIKeyPBJUELHDTCGGPE-UHFFFAOYSA-N
MW486.64 g/mol
LogP2.53
Rot. Bonds8

About N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 55631894) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide
PubChem CID55631894
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC NameN,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1
InChIInChI=1S/C25H34N4O4S/c1-4-28(5-2)24(30)20-27-15-10-16-29(18-17-27)25(31)21-11-9-14-23(19-21)34(32,33)26(3)22-12-7-6-8-13-22/h6-9,11-14,19H,4-5,10,15-18,20H2,1-3H3
InChIKeyPBJUELHDTCGGPE-UHFFFAOYSA-N
XLogP2.53
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2336771
3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2331661
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55631626
N,N-dimethyl-2-[4-[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]piperazin-1-yl]acetamide
CID 43020036
2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55603028
N-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330146
2-[4-[4-(dimethylsulfamoyl)benzoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 24533336
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 55902036
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 24818212
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide (CID 55631894) is N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is PBJUELHDTCGGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-4-28(5-2)24(30)20-27-15-10-16-29(18-17-27)25(31)21-11-9-14-23(19-21)34(32,33)26(3)22-12-7-6-8-13-22/h6-9,11-14,19H,4-5,10,15-18,20H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 486.64 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55631894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).