3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide

C25H29N3O3S — CID 170563676

IUPAC3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide
SMILESCCCN(Cc1ccc2ccccc2c1)C(=O)c1cccc(S(=O)(=O)NCCN2CC2)c1
InChIInChI=1S/C25H29N3O3S/c1-2-13-28(19-20-10-11-21-6-3-4-7-22(21)17-20)25(29)23-8-5-9-24(18-23)32(30,31)26-12-14-27-15-16-27/h3-11,17-18,26H,2,12-16,19H2,1H3
InChIKeyCYDMQFCCILCIJS-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.49
Rot. Bonds10

About 3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide

3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide (PubChem CID 170563676) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide.

Molecular Properties

Compound Name3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide
PubChem CID170563676
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide
SMILESCCCN(Cc1ccc2ccccc2c1)C(=O)c1cccc(S(=O)(=O)NCCN2CC2)c1
InChIInChI=1S/C25H29N3O3S/c1-2-13-28(19-20-10-11-21-6-3-4-7-22(21)17-20)25(29)23-8-5-9-24(18-23)32(30,31)26-12-14-27-15-16-27/h3-11,17-18,26H,2,12-16,19H2,1H3
InChIKeyCYDMQFCCILCIJS-UHFFFAOYSA-N
XLogP3.49
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-chloro-N,N-dipropylbenzamide
CID 170563665
3-(ethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)benzamide
CID 56536813
N,N-dipropyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 38550193
N,N-diethyl-3-(pentylsulfamoyl)benzamide
CID 109065070
N-benzyl-N-ethyl-3-(methylsulfamoyl)benzamide
CID 100623214
N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17226728
N-[2-(dimethylamino)ethyl]-3-(4-ethylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063964
N,N-dimethyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzamide;dihydrochloride
CID 119994662
N-(2-morpholin-4-ylethyl)naphthalene-2-sulfonamide chloride
CID 45109707
3-[2-(dimethylamino)ethylsulfamoyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 109063961
3-(propylsulfamoyl)benzoic acid
CID 2442822
3-(furan-2-ylmethylsulfamoyl)-N,N-dipropylbenzamide
CID 109064446

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide?
The IUPAC name of 3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide (CID 170563676) is 3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide.
What is the SMILES notation for 3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide?
The canonical SMILES for 3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide is CCCN(Cc1ccc2ccccc2c1)C(=O)c1cccc(S(=O)(=O)NCCN2CC2)c1.
What is the InChIKey of 3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide?
The InChIKey is CYDMQFCCILCIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-2-13-28(19-20-10-11-21-6-3-4-7-22(21)17-20)25(29)23-8-5-9-24(18-23)32(30,31)26-12-14-27-15-16-27/h3-11,17-18,26H,2,12-16,19H2,1H3.
What are the key properties of 3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide?
3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide has a molecular weight of 451.59 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aziridin-1-yl)ethylsulfamoyl]-N-(naphthalen-2-ylmethyl)-N-propylbenzamide is sourced from PubChem (CID 170563676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).