1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

C19H31N3O4S2 — CID 25472328

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1
InChIInChI=1S/C19H31N3O4S2/c1-16-5-7-19(8-6-16)27(23,24)20-9-4-10-21(12-11-20)28(25,26)22-14-17(2)13-18(3)15-22/h5-8,17-18H,4,9-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyOVPQVBJXCRDQIR-ROUUACIJSA-N
MW429.61 g/mol
LogP1.91
Rot. Bonds4

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 25472328) has the molecular formula C19H31N3O4S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID25472328
Molecular FormulaC19H31N3O4S2
Molecular Weight429.61 g/mol
Exact Mass429.18
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1
InChIInChI=1S/C19H31N3O4S2/c1-16-5-7-19(8-6-16)27(23,24)20-9-4-10-21(12-11-20)28(25,26)22-14-17(2)13-18(3)15-22/h5-8,17-18H,4,9-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyOVPQVBJXCRDQIR-ROUUACIJSA-N
XLogP1.91
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472325
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3,5-dimethyl-1-pyrrolidin-1-ylsulfonylpiperidine
CID 60723835
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 25472328) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is OVPQVBJXCRDQIR-ROUUACIJSA-N. The full InChI is InChI=1S/C19H31N3O4S2/c1-16-5-7-19(8-6-16)27(23,24)20-9-4-10-21(12-11-20)28(25,26)22-14-17(2)13-18(3)15-22/h5-8,17-18H,4,9-15H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 429.61 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 25472328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).