N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide

C14H22ClN3O2S — CID 62979528

IUPACN-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide
SMILESCC(c1ccc(Cl)cc1)N(C)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C14H22ClN3O2S/c1-12(13-4-6-14(15)7-5-13)17(2)21(19,20)18-10-3-8-16-9-11-18/h4-7,12,16H,3,8-11H2,1-2H3
InChIKeyFFHOXVBPZVPWPK-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.87
Rot. Bonds4

About N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide

N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide (PubChem CID 62979528) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide
PubChem CID62979528
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide
SMILESCC(c1ccc(Cl)cc1)N(C)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C14H22ClN3O2S/c1-12(13-4-6-14(15)7-5-13)17(2)21(19,20)18-10-3-8-16-9-11-18/h4-7,12,16H,3,8-11H2,1-2H3
InChIKeyFFHOXVBPZVPWPK-UHFFFAOYSA-N
XLogP1.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-N-methylpiperazine-1-sulfonamide
CID 61252386
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-piperazin-1-ylpropanamide
CID 62979413
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide;hydrochloride
CID 120999393
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
N-[(1S)-1-(4-chlorophenyl)ethyl]-N-ethylmorpholine-4-sulfonamide
CID 172615015
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
N-methyl-N-pentan-3-ylpiperazine-1-sulfonamide
CID 43571296
N-[1-(4-chlorophenyl)ethyl]-N-methylpropane-1-sulfonamide
CID 61383758
N-[1-(2-hydroxyphenyl)ethyl]-N-methylazepane-1-sulfonamide
CID 61043938
N-propan-2-yl-1,4-diazepane-1-sulfonamide;hydrochloride
CID 120999320
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
N-[1-(4-chlorophenyl)ethyl]-N-methylpropan-2-amine
CID 101225058

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide (CID 62979528) is N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide is CC(c1ccc(Cl)cc1)N(C)S(=O)(=O)N1CCCNCC1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide?
The InChIKey is FFHOXVBPZVPWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-12(13-4-6-14(15)7-5-13)17(2)21(19,20)18-10-3-8-16-9-11-18/h4-7,12,16H,3,8-11H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide?
N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide has a molecular weight of 331.87 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 62979528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).