1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride

C14H24ClN3O2S — CID 120999364

IUPAC1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C14H23N3O2S.ClH/c1-16(2)12-13-4-6-14(7-5-13)20(18,19)17-10-3-8-15-9-11-17;/h4-7,15H,3,8-12H2,1-2H3;1H
InChIKeyKXGKSKQRPMRUAQ-UHFFFAOYSA-N
MW333.89 g/mol
LogP1.15
Rot. Bonds4

About 1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride

1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride (PubChem CID 120999364) has the molecular formula C14H24ClN3O2S and a molecular weight of 333.89 g/mol. Its IUPAC name is 1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride
PubChem CID120999364
Molecular FormulaC14H24ClN3O2S
Molecular Weight333.89 g/mol
Exact Mass333.13
IUPAC Name1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C14H23N3O2S.ClH/c1-16(2)12-13-4-6-14(7-5-13)20(18,19)17-10-3-8-15-9-11-17;/h4-7,15H,3,8-12H2,1-2H3;1H
InChIKeyKXGKSKQRPMRUAQ-UHFFFAOYSA-N
XLogP1.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
CID 61405423
4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 102265397
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963371
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963409
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963555
1-[4-(3-methylbutyl)phenyl]sulfonylpiperazine
CID 119961769
1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane
CID 71650578
3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
CID 119963222
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
The IUPAC name of 1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride (CID 120999364) is 1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride.
What is the SMILES notation for 1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
The canonical SMILES for 1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride is CN(C)Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1.Cl.
What is the InChIKey of 1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
The InChIKey is KXGKSKQRPMRUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S.ClH/c1-16(2)12-13-4-6-14(7-5-13)20(18,19)17-10-3-8-15-9-11-17;/h4-7,15H,3,8-12H2,1-2H3;1H.
What are the key properties of 1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride has a molecular weight of 333.89 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride is sourced from PubChem (CID 120999364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).