N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide

C19H29N5O2S2 — CID 134446962

IUPACN-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide
SMILESCC(C)(S)c1ccc(S(=O)(=O)N(CCCn2cnnc2)C2CCNCC2)cc1
InChIInChI=1S/C19H29N5O2S2/c1-19(2,27)16-4-6-18(7-5-16)28(25,26)24(17-8-10-20-11-9-17)13-3-12-23-14-21-22-15-23/h4-7,14-15,17,20,27H,3,8-13H2,1-2H3
InChIKeyMQKKRPGTAQOGGW-UHFFFAOYSA-N
MW423.61 g/mol
LogP2.28
Rot. Bonds8

About N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide

N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide (PubChem CID 134446962) has the molecular formula C19H29N5O2S2 and a molecular weight of 423.61 g/mol. Its IUPAC name is N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide
PubChem CID134446962
Molecular FormulaC19H29N5O2S2
Molecular Weight423.61 g/mol
Exact Mass423.18
IUPAC NameN-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide
SMILESCC(C)(S)c1ccc(S(=O)(=O)N(CCCn2cnnc2)C2CCNCC2)cc1
InChIInChI=1S/C19H29N5O2S2/c1-19(2,27)16-4-6-18(7-5-16)28(25,26)24(17-8-10-20-11-9-17)13-3-12-23-14-21-22-15-23/h4-7,14-15,17,20,27H,3,8-13H2,1-2H3
InChIKeyMQKKRPGTAQOGGW-UHFFFAOYSA-N
XLogP2.28
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide?
The IUPAC name of N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide (CID 134446962) is N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide is CC(C)(S)c1ccc(S(=O)(=O)N(CCCn2cnnc2)C2CCNCC2)cc1.
What is the InChIKey of N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide?
The InChIKey is MQKKRPGTAQOGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S2/c1-19(2,27)16-4-6-18(7-5-16)28(25,26)24(17-8-10-20-11-9-17)13-3-12-23-14-21-22-15-23/h4-7,14-15,17,20,27H,3,8-13H2,1-2H3.
What are the key properties of N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide?
N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide has a molecular weight of 423.61 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-piperidin-4-yl-4-(2-sulfanylpropan-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 134446962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).