(3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine

C18H27N3O2S — CID 95780799

IUPAC(3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine
SMILESCC(C)S(=O)(=O)N1CC[C@H](NCc2cccc3[nH]ccc23)[C@@H](C)C1
InChIInChI=1S/C18H27N3O2S/c1-13(2)24(22,23)21-10-8-17(14(3)12-21)20-11-15-5-4-6-18-16(15)7-9-19-18/h4-7,9,13-14,17,19-20H,8,10-12H2,1-3H3/t14-,17-/m0/s1
InChIKeyDIAWWWLDVPMLHB-YOEHRIQHSA-N
MW349.50 g/mol
LogP2.71
Rot. Bonds5

About (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine

(3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine (PubChem CID 95780799) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine
PubChem CID95780799
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine
SMILESCC(C)S(=O)(=O)N1CC[C@H](NCc2cccc3[nH]ccc23)[C@@H](C)C1
InChIInChI=1S/C18H27N3O2S/c1-13(2)24(22,23)21-10-8-17(14(3)12-21)20-11-15-5-4-6-18-16(15)7-9-19-18/h4-7,9,13-14,17,19-20H,8,10-12H2,1-3H3/t14-,17-/m0/s1
InChIKeyDIAWWWLDVPMLHB-YOEHRIQHSA-N
XLogP2.71
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine?
The IUPAC name of (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine (CID 95780799) is (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine?
The canonical SMILES for (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine is CC(C)S(=O)(=O)N1CC[C@H](NCc2cccc3[nH]ccc23)[C@@H](C)C1.
What is the InChIKey of (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine?
The InChIKey is DIAWWWLDVPMLHB-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(2)24(22,23)21-10-8-17(14(3)12-21)20-11-15-5-4-6-18-16(15)7-9-19-18/h4-7,9,13-14,17,19-20H,8,10-12H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine?
(3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine has a molecular weight of 349.50 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(1H-indol-4-ylmethyl)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-amine is sourced from PubChem (CID 95780799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).