N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine

C18H31N3O3S — CID 110620754

IUPACN-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine
SMILESCCCNS(=O)(=O)NCC(c1ccc(OC)cc1)N1CCCCCC1
InChIInChI=1S/C18H31N3O3S/c1-3-12-19-25(22,23)20-15-18(21-13-6-4-5-7-14-21)16-8-10-17(24-2)11-9-16/h8-11,18-20H,3-7,12-15H2,1-2H3
InChIKeyRXTOPKINFDDFKF-UHFFFAOYSA-N
MW369.53 g/mol
LogP2.45
Rot. Bonds9

About N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine

N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine (PubChem CID 110620754) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine
PubChem CID110620754
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC NameN-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine
SMILESCCCNS(=O)(=O)NCC(c1ccc(OC)cc1)N1CCCCCC1
InChIInChI=1S/C18H31N3O3S/c1-3-12-19-25(22,23)20-15-18(21-13-6-4-5-7-14-21)16-8-10-17(24-2)11-9-16/h8-11,18-20H,3-7,12-15H2,1-2H3
InChIKeyRXTOPKINFDDFKF-UHFFFAOYSA-N
XLogP2.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]sulfamoyl]propan-1-amine
CID 110622738
4-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16553768
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,5-dimethylbenzenesulfonamide
CID 26942652
4-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 42912923
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
N-[[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]sulfamoyl]propan-1-amine
CID 110621685
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 46799908
5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiophene-2-sulfonamide
CID 41013159
2-(3,4-dimethoxyphenyl)-N-(ethylsulfamoyl)-2-pyrrolidin-1-ylethanamine
CID 110622752
2-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169275
4-cyano-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169277

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine?
The IUPAC name of N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine (CID 110620754) is N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine.
What is the SMILES notation for N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine?
The canonical SMILES for N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine is CCCNS(=O)(=O)NCC(c1ccc(OC)cc1)N1CCCCCC1.
What is the InChIKey of N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine?
The InChIKey is RXTOPKINFDDFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-3-12-19-25(22,23)20-15-18(21-13-6-4-5-7-14-21)16-8-10-17(24-2)11-9-16/h8-11,18-20H,3-7,12-15H2,1-2H3.
What are the key properties of N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine?
N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine has a molecular weight of 369.53 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]sulfamoyl]propan-1-amine is sourced from PubChem (CID 110620754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).