N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine

C15H24N2O3S — CID 164631909

IUPACN,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine
SMILESCc1ccccc1S(=O)(=O)N1CCOC[C@@H](CN(C)C)C1
InChIInChI=1S/C15H24N2O3S/c1-13-6-4-5-7-15(13)21(18,19)17-8-9-20-12-14(11-17)10-16(2)3/h4-7,14H,8-12H2,1-3H3/t14-/m0/s1
InChIKeyJYVXBQPIHSMOSW-AWEZNQCLSA-N
MW312.43 g/mol
LogP1.19
Rot. Bonds4

About N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine

N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine (PubChem CID 164631909) has the molecular formula C15H24N2O3S and a molecular weight of 312.43 g/mol. Its IUPAC name is N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine
PubChem CID164631909
Molecular FormulaC15H24N2O3S
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC NameN,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine
SMILESCc1ccccc1S(=O)(=O)N1CCOC[C@@H](CN(C)C)C1
InChIInChI=1S/C15H24N2O3S/c1-13-6-4-5-7-15(13)21(18,19)17-8-9-20-12-14(11-17)10-16(2)3/h4-7,14H,8-12H2,1-3H3/t14-/m0/s1
InChIKeyJYVXBQPIHSMOSW-AWEZNQCLSA-N
XLogP1.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine
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1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
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CID 115917723
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2-(4-methoxyphenyl)-4-(2-methylphenyl)sulfonylmorpholine
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[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
CID 91794608
N,2-dimethyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine (CID 164631909) is N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine is Cc1ccccc1S(=O)(=O)N1CCOC[C@@H](CN(C)C)C1.
What is the InChIKey of N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine?
The InChIKey is JYVXBQPIHSMOSW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-13-6-4-5-7-15(13)21(18,19)17-8-9-20-12-14(11-17)10-16(2)3/h4-7,14H,8-12H2,1-3H3/t14-/m0/s1.
What are the key properties of N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine?
N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine has a molecular weight of 312.43 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(6S)-4-(2-methylphenyl)sulfonyl-1,4-oxazepan-6-yl]methanamine is sourced from PubChem (CID 164631909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).