1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine

C15H24N2O2S2 — CID 107460054

IUPAC1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(S(=O)(=O)N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C15H24N2O2S2/c1-15(2)7-8-17(9-10-20-15)21(18,19)14-6-4-5-13(11-14)12-16-3/h4-6,11,16H,7-10,12H2,1-3H3
InChIKeyAMDNUOWPCJZKGT-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.31
Rot. Bonds4

About 1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine

1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine (PubChem CID 107460054) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
PubChem CID107460054
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(S(=O)(=O)N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C15H24N2O2S2/c1-15(2)7-8-17(9-10-20-15)21(18,19)14-6-4-5-13(11-14)12-16-3/h4-6,11,16H,7-10,12H2,1-3H3
InChIKeyAMDNUOWPCJZKGT-UHFFFAOYSA-N
XLogP2.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458002
1-[3-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 107396221
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
CID 107457241
3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073676
3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
CID 114791781
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115304710
N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040
2-methyl-3-(methylamino)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119765108
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
CID 107452666
[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
CID 107459902
5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine
CID 107458860
1-(3-bromophenyl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304834

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine (CID 107460054) is 1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine is CNCc1cccc(S(=O)(=O)N2CCSC(C)(C)CC2)c1.
What is the InChIKey of 1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine?
The InChIKey is AMDNUOWPCJZKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-15(2)7-8-17(9-10-20-15)21(18,19)14-6-4-5-13(11-14)12-16-3/h4-6,11,16H,7-10,12H2,1-3H3.
What are the key properties of 1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine?
1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine has a molecular weight of 328.50 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107460054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).