4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide

C26H29N5O2S — CID 146087419

IUPAC4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H29N5O2S/c32-34(33,28-22-3-1-2-20(13-22)25-27-29-30-31(25)23-6-7-23)24-8-4-21(5-9-24)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-5,8-9,13,17-19,23,28H,6-7,10-12,14-16H2
InChIKeyIXJZLRGBTBVVRO-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.94
Rot. Bonds6

About 4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide

4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide (PubChem CID 146087419) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide
PubChem CID146087419
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H29N5O2S/c32-34(33,28-22-3-1-2-20(13-22)25-27-29-30-31(25)23-6-7-23)24-8-4-21(5-9-24)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-5,8-9,13,17-19,23,28H,6-7,10-12,14-16H2
InChIKeyIXJZLRGBTBVVRO-UHFFFAOYSA-N
XLogP4.94
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide (CID 146087419) is 4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide?
The InChIKey is IXJZLRGBTBVVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c32-34(33,28-22-3-1-2-20(13-22)25-27-29-30-31(25)23-6-7-23)24-8-4-21(5-9-24)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-5,8-9,13,17-19,23,28H,6-7,10-12,14-16H2.
What are the key properties of 4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide?
4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide has a molecular weight of 475.62 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 146087419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).